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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide

C86H88ClN19O6S — CID 158173475

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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(CN2C(=O)C(C)(c3cccc(-c4cccnc4)c3)N=C2N)c1.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.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCc1cccnc1
InChIInChI=1S/C29H33N5O2.C22H20N4O.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;23-21-25-22(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20(27)26(21)15-13-17-8-7-14-24-16-17;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);1-12,14,16H,13,15H2,(H2,23,25);3-7,23H,8,10H2,1-2H3,(H2,20,21);4-7H,8H2,1-3H3,(H2,20,21)/t;;18-;17-/m..00/s1
InChIKeyFXSRDJVSEMYAPA-FCHFSVHFSA-N
MW1551.30 g/mol
LogP11.48
Rot. Bonds19

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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide

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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide (PubChem CID 158173475) has the molecular formula C86H88ClN19O6S and a molecular weight of 1551.30 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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide.

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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide
PubChem CID158173475
Molecular FormulaC86H88ClN19O6S
Molecular Weight1551.30 g/mol
Exact Mass1549.66
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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(CN2C(=O)C(C)(c3cccc(-c4cccnc4)c3)N=C2N)c1.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.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCc1cccnc1
InChIInChI=1S/C29H33N5O2.C22H20N4O.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;23-21-25-22(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20(27)26(21)15-13-17-8-7-14-24-16-17;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);1-12,14,16H,13,15H2,(H2,23,25);3-7,23H,8,10H2,1-2H3,(H2,20,21);4-7H,8H2,1-3H3,(H2,20,21)/t;;18-;17-/m..00/s1
InChIKeyFXSRDJVSEMYAPA-FCHFSVHFSA-N
XLogP11.48
TPSA366.48 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.30
LogP ≤ 511.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide 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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide?
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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide (CID 158173475) 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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide.
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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide?
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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cccc(CN2C(=O)C(C)(c3cccc(-c4cccnc4)c3)N=C2N)c1.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.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCc1cccnc1.
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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide?
The InChIKey is FXSRDJVSEMYAPA-FCHFSVHFSA-N. The full InChI is InChI=1S/C29H33N5O2.C22H20N4O.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;23-21-25-22(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20(27)26(21)15-13-17-8-7-14-24-16-17;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);1-12,14,16H,13,15H2,(H2,23,25);3-7,23H,8,10H2,1-2H3,(H2,20,21);4-7H,8H2,1-3H3,(H2,20,21)/t;;18-;17-/m..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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide?
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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide has a molecular weight of 1551.30 g/mol, XLogP of 11.48, 19 rotatable bonds, 5 hydrogen bond donors, and 21 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;2-amino-5,5-diphenyl-3-(2-pyridin-3-ylethyl)imidazol-4-one;3-[[2-amino-4-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-1-yl]methyl]-N,N-dipropylbenzamide is sourced from PubChem (CID 158173475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).