4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide

C99H97ClFN23O8S2 — CID 162113559

IUPAC4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide
SMILESCC1(C)N=C(N)N(Cc2ccc(CNC(=O)Nc3cccc(F)c3)cc2)C1=O.CN1C(=O)C[C@@](C)(c2ccc3c(c2)C=CS3=O)N=C1N.CN1C(=O)C[C@@](C)(c2cnn(-c3cc(Cl)cc(C#N)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(C#N)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(NC(=O)Cc2cccs2)c1
InChIInChI=1S/C28H24N4O2S.C21H21N5O.C20H22FN5O2.C16H15ClN6O.C14H15N3O2S/c29-27-31-28(21-10-3-1-4-11-21,22-12-5-2-6-13-22)26(34)32(27)19-20-9-7-14-23(17-20)30-25(33)18-24-15-8-16-35-24;1-21(16-9-10-24-17(11-16)12-22)18(19(27)26(2)20(23)25-21)15-7-5-14(6-8-15)13-3-4-13;1-20(2)17(27)26(18(22)25-20)12-14-8-6-13(7-9-14)11-23-19(28)24-16-5-3-4-15(21)10-16;1-16(6-14(24)22(2)15(19)21-16)11-8-20-23(9-11)13-4-10(7-18)3-12(17)5-13;1-14(8-12(18)17(2)13(15)16-14)10-3-4-11-9(7-10)5-6-20(11)19/h1-17H,18-19H2,(H2,29,31)(H,30,33);5-11,13,18H,3-4H2,1-2H3,(H2,23,25);3-10H,11-12H2,1-2H3,(H2,22,25)(H2,23,24,28);3-5,8-9H,6H2,1-2H3,(H2,19,21);3-7H,8H2,1-2H3,(H2,15,16)/t;18-,21-;;16-;14-,20?/m.1.00/s1
InChIKeyZGLVEKATAOAFJN-IWXHMYJPSA-N
MW1855.60 g/mol
LogP12.69
Rot. Bonds18

About 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide

4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide (PubChem CID 162113559) has the molecular formula C99H97ClFN23O8S2 and a molecular weight of 1855.60 g/mol. Its IUPAC name is 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide
PubChem CID162113559
Molecular FormulaC99H97ClFN23O8S2
Molecular Weight1855.60 g/mol
Exact Mass1853.70
IUPAC Name4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide
SMILESCC1(C)N=C(N)N(Cc2ccc(CNC(=O)Nc3cccc(F)c3)cc2)C1=O.CN1C(=O)C[C@@](C)(c2ccc3c(c2)C=CS3=O)N=C1N.CN1C(=O)C[C@@](C)(c2cnn(-c3cc(Cl)cc(C#N)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(C#N)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(NC(=O)Cc2cccs2)c1
InChIInChI=1S/C28H24N4O2S.C21H21N5O.C20H22FN5O2.C16H15ClN6O.C14H15N3O2S/c29-27-31-28(21-10-3-1-4-11-21,22-12-5-2-6-13-22)26(34)32(27)19-20-9-7-14-23(17-20)30-25(33)18-24-15-8-16-35-24;1-21(16-9-10-24-17(11-16)12-22)18(19(27)26(2)20(23)25-21)15-7-5-14(6-8-15)13-3-4-13;1-20(2)17(27)26(18(22)25-20)12-14-8-6-13(7-9-14)11-23-19(28)24-16-5-3-4-15(21)10-16;1-16(6-14(24)22(2)15(19)21-16)11-8-20-23(9-11)13-4-10(7-18)3-12(17)5-13;1-14(8-12(18)17(2)13(15)16-14)10-3-4-11-9(7-10)5-6-20(11)19/h1-17H,18-19H2,(H2,29,31)(H,30,33);5-11,13,18H,3-4H2,1-2H3,(H2,23,25);3-10H,11-12H2,1-2H3,(H2,22,25)(H2,23,24,28);3-5,8-9H,6H2,1-2H3,(H2,19,21);3-7H,8H2,1-2H3,(H2,15,16)/t;18-,21-;;16-;14-,20?/m.1.00/s1
InChIKeyZGLVEKATAOAFJN-IWXHMYJPSA-N
XLogP12.69
TPSA459.04 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001855.60
LogP ≤ 512.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide (CID 162113559) is 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide is CC1(C)N=C(N)N(Cc2ccc(CNC(=O)Nc3cccc(F)c3)cc2)C1=O.CN1C(=O)C[C@@](C)(c2ccc3c(c2)C=CS3=O)N=C1N.CN1C(=O)C[C@@](C)(c2cnn(-c3cc(Cl)cc(C#N)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(C#N)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(NC(=O)Cc2cccs2)c1.
What is the InChIKey of 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is ZGLVEKATAOAFJN-IWXHMYJPSA-N. The full InChI is InChI=1S/C28H24N4O2S.C21H21N5O.C20H22FN5O2.C16H15ClN6O.C14H15N3O2S/c29-27-31-28(21-10-3-1-4-11-21,22-12-5-2-6-13-22)26(34)32(27)19-20-9-7-14-23(17-20)30-25(33)18-24-15-8-16-35-24;1-21(16-9-10-24-17(11-16)12-22)18(19(27)26(2)20(23)25-21)15-7-5-14(6-8-15)13-3-4-13;1-20(2)17(27)26(18(22)25-20)12-14-8-6-13(7-9-14)11-23-19(28)24-16-5-3-4-15(21)10-16;1-16(6-14(24)22(2)15(19)21-16)11-8-20-23(9-11)13-4-10(7-18)3-12(17)5-13;1-14(8-12(18)17(2)13(15)16-14)10-3-4-11-9(7-10)5-6-20(11)19/h1-17H,18-19H2,(H2,29,31)(H,30,33);5-11,13,18H,3-4H2,1-2H3,(H2,23,25);3-10H,11-12H2,1-2H3,(H2,22,25)(H2,23,24,28);3-5,8-9H,6H2,1-2H3,(H2,19,21);3-7H,8H2,1-2H3,(H2,15,16)/t;18-,21-;;16-;14-,20?/m.1.00/s1.
What are the key properties of 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide?
4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 1855.60 g/mol, XLogP of 12.69, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyridine-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-oxo-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;1-[[4-[(2-amino-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]methyl]-3-(3-fluorophenyl)urea;3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]pyrazol-1-yl]-5-chlorobenzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 162113559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).