3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one

C109H111ClF3N23O9S2 — CID 162055679

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one
SMILESCCCN(CCC)C(=O)c1cccc(CN2C(=O)C(C)(c3cccc(-c4cccnc4)c3)N=C2N)c1.CN1C(=O)C(C2(O)CCN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)CC(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3ccc(Cl)c(C#N)c3)nn2C)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(CO)s2)N=C1N
InChIInChI=1S/C29H33N5O2.C27H27N5O2S.C18H16F3N3O2.C18H18N4O2S.C17H17ClN6O/c1-4-15-33(16-5-2)26(35)23-11-6-9-21(17-23)20-34-27(36)29(3,32-28(34)30)25-13-7-10-22(18-25)24-12-8-14-31-19-24;1-26(22-14-20(16-35-22)19-8-6-7-18(13-19)15-28)23(24(33)31(2)25(29)30-26)27(34)11-12-32(17-27)21-9-4-3-5-10-21;1-24-16(25)10-15(23-17(24)22)13-6-2-4-11(8-13)12-5-3-7-14(9-12)26-18(19,20)21;1-18(8-16(24)22(2)17(20)21-18)15-7-13(14(10-23)25-15)12-5-3-4-11(6-12)9-19;1-17(8-15(25)23(2)16(20)21-17)14-7-13(22-24(14)3)10-4-5-12(18)11(6-10)9-19/h6-14,17-19H,4-5,15-16,20H2,1-3H3,(H2,30,32);3-10,13-14,16,23,34H,11-12,17H2,1-2H3,(H2,29,30);2-9,15H,10H2,1H3,(H2,22,23);3-7,23H,8,10H2,1-2H3,(H2,20,21);4-7H,8H2,1-3H3,(H2,20,21)/t;23?,26-,27?;;18-;17-/m.1.00/s1
InChIKeyYZDLHIQQKPZMJF-TZKATPSFSA-N
MW2043.82 g/mol
LogP15.77
Rot. Bonds21

About 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one (PubChem CID 162055679) has the molecular formula C109H111ClF3N23O9S2 and a molecular weight of 2043.82 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one
PubChem CID162055679
Molecular FormulaC109H111ClF3N23O9S2
Molecular Weight2043.82 g/mol
Exact Mass2041.80
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one
SMILESCCCN(CCC)C(=O)c1cccc(CN2C(=O)C(C)(c3cccc(-c4cccnc4)c3)N=C2N)c1.CN1C(=O)C(C2(O)CCN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)CC(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3ccc(Cl)c(C#N)c3)nn2C)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(CO)s2)N=C1N
InChIInChI=1S/C29H33N5O2.C27H27N5O2S.C18H16F3N3O2.C18H18N4O2S.C17H17ClN6O/c1-4-15-33(16-5-2)26(35)23-11-6-9-21(17-23)20-34-27(36)29(3,32-28(34)30)25-13-7-10-22(18-25)24-12-8-14-31-19-24;1-26(22-14-20(16-35-22)19-8-6-7-18(13-19)15-28)23(24(33)31(2)25(29)30-26)27(34)11-12-32(17-27)21-9-4-3-5-10-21;1-24-16(25)10-15(23-17(24)22)13-6-2-4-11(8-13)12-5-3-7-14(9-12)26-18(19,20)21;1-18(8-16(24)22(2)17(20)21-18)15-7-13(14(10-23)25-15)12-5-3-4-11(6-12)9-19;1-17(8-15(25)23(2)16(20)21-17)14-7-13(22-24(14)3)10-4-5-12(18)11(6-10)9-19/h6-14,17-19H,4-5,15-16,20H2,1-3H3,(H2,30,32);3-10,13-14,16,23,34H,11-12,17H2,1-2H3,(H2,29,30);2-9,15H,10H2,1H3,(H2,22,23);3-7,23H,8,10H2,1-2H3,(H2,20,21);4-7H,8H2,1-3H3,(H2,20,21)/t;23?,26-,27?;;18-;17-/m.1.00/s1
InChIKeyYZDLHIQQKPZMJF-TZKATPSFSA-N
XLogP15.77
TPSA468.77 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002043.82
LogP ≤ 515.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one (CID 162055679) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one is CCCN(CCC)C(=O)c1cccc(CN2C(=O)C(C)(c3cccc(-c4cccnc4)c3)N=C2N)c1.CN1C(=O)C(C2(O)CCN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)CC(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3ccc(Cl)c(C#N)c3)nn2C)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(CO)s2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one?
The InChIKey is YZDLHIQQKPZMJF-TZKATPSFSA-N. The full InChI is InChI=1S/C29H33N5O2.C27H27N5O2S.C18H16F3N3O2.C18H18N4O2S.C17H17ClN6O/c1-4-15-33(16-5-2)26(35)23-11-6-9-21(17-23)20-34-27(36)29(3,32-28(34)30)25-13-7-10-22(18-25)24-12-8-14-31-19-24;1-26(22-14-20(16-35-22)19-8-6-7-18(13-19)15-28)23(24(33)31(2)25(29)30-26)27(34)11-12-32(17-27)21-9-4-3-5-10-21;1-24-16(25)10-15(23-17(24)22)13-6-2-4-11(8-13)12-5-3-7-14(9-12)26-18(19,20)21;1-18(8-16(24)22(2)17(20)21-18)15-7-13(14(10-23)25-15)12-5-3-4-11(6-12)9-19;1-17(8-15(25)23(2)16(20)21-17)14-7-13(22-24(14)3)10-4-5-12(18)11(6-10)9-19/h6-14,17-19H,4-5,15-16,20H2,1-3H3,(H2,30,32);3-10,13-14,16,23,34H,11-12,17H2,1-2H3,(H2,29,30);2-9,15H,10H2,1H3,(H2,22,23);3-7,23H,8,10H2,1-2H3,(H2,20,21);4-7H,8H2,1-3H3,(H2,20,21)/t;23?,26-,27?;;18-;17-/m.1.00/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one has a molecular weight of 2043.82 g/mol, XLogP of 15.77, 21 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-(hydroxymethyl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-5-(3-hydroxy-1-phenylpyrrolidin-3-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide;2-amino-1-methyl-4-[3-[3-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 162055679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).