(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

C15H11ClN4O2 — CID 756119

IUPAC(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C15H11ClN4O2/c1-7-19-14(21)12-11(8-2-4-9(16)5-3-8)10(6-17)13(18)22-15(12)20-7/h2-5,11H,18H2,1H3,(H,19,20,21)/t11-/m1/s1
InChIKeySSYYTBKVLDIOAY-LLVKDONJSA-N
MW314.73 g/mol
LogP1.95
Rot. Bonds1

About (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile

(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 756119) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID756119
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C15H11ClN4O2/c1-7-19-14(21)12-11(8-2-4-9(16)5-3-8)10(6-17)13(18)22-15(12)20-7/h2-5,11H,18H2,1H3,(H,19,20,21)/t11-/m1/s1
InChIKeySSYYTBKVLDIOAY-LLVKDONJSA-N
XLogP1.95
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 742915
(4S)-2-amino-4-(4-chlorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 6560114
(5S)-6-acetyl-5-(4-chlorophenyl)-2,7-dimethyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one
CID 26415365
5-amino-7-(4-hydroxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 4030406
(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 839956
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
(8S)-5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one
CID 26414832
5-acetyl-8-(4-chlorophenyl)-6,12-dimethyl-2-oxa-4,5,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,6,12-tetraen-10-one
CID 16765936
(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062626
(4S)-2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 950544
(4R)-2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 950545
4,7-diamino-5-(4-hydroxyphenyl)-2-methyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 23906215

Frequently Asked Questions

What is the IUPAC name of (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 756119) is (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is Cc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2.
What is the InChIKey of (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is SSYYTBKVLDIOAY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c1-7-19-14(21)12-11(8-2-4-9(16)5-3-8)10(6-17)13(18)22-15(12)20-7/h2-5,11H,18H2,1H3,(H,19,20,21)/t11-/m1/s1.
What are the key properties of (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 314.73 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 756119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).