(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

C16H13ClN4O3 — CID 827631

IUPAC(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C16H13ClN4O3/c1-20-14(22)12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3/t11-/m0/s1
InChIKeyHCCKKPIZFRNSQF-NSHDSACASA-N
MW344.76 g/mol
LogP0.96
Rot. Bonds1

About (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile

(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 827631) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID827631
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C16H13ClN4O3/c1-20-14(22)12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3/t11-/m0/s1
InChIKeyHCCKKPIZFRNSQF-NSHDSACASA-N
XLogP0.96
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile with MolForge

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Related Compounds

7-amino-5-(2,6-dichlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 4625785
7-amino-5-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 139241869
7-amino-1,3-dimethyl-2,4-dioxo-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 2815157
7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 616306
(5S)-7-amino-5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 684501
(5R)-7-amino-1,3-dimethyl-2,4-dioxo-5-[5-[(1S,2S)-2-phenylcyclopropyl]furan-2-yl]-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 51860514
2-amino-4-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4671188
7-amino-5-[4-[2-cyanoethyl(methyl)amino]phenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3517183
7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3400766
2-amino-4-(2-chlorophenyl)-7-methyl-6-[(4-methylphenyl)methyl]-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4890496
(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611974
2-amino-4-(2-chlorophenyl)-6-(2-methoxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475710

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile (CID 827631) is (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is HCCKKPIZFRNSQF-NSHDSACASA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-20-14(22)12-11(8-5-3-4-6-10(8)17)9(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 344.76 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 827631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).