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

C15H10Cl2N4O2 — CID 742915

IUPAC(5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C15H10Cl2N4O2/c1-6-20-14(22)12-11(7-2-3-9(16)10(17)4-7)8(5-18)13(19)23-15(12)21-6/h2-4,11H,19H2,1H3,(H,20,21,22)/t11-/m0/s1
InChIKeyDWABALPNPFZCMT-NSHDSACASA-N
MW349.18 g/mol
LogP2.60
Rot. Bonds1

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

(5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 742915) has the molecular formula C15H10Cl2N4O2 and a molecular weight of 349.18 g/mol. Its IUPAC name is (5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
PubChem CID742915
Molecular FormulaC15H10Cl2N4O2
Molecular Weight349.18 g/mol
Exact Mass348.02
IUPAC Name(5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
SMILESCc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C15H10Cl2N4O2/c1-6-20-14(22)12-11(7-2-3-9(16)10(17)4-7)8(5-18)13(19)23-15(12)21-6/h2-4,11H,19H2,1H3,(H,20,21,22)/t11-/m0/s1
InChIKeyDWABALPNPFZCMT-NSHDSACASA-N
XLogP2.60
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(5R)-7-amino-5-(4-chlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 756119
(5S)-7-amino-5-(3,4-dichlorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062626
(5S)-7-amino-5-(3,4-dichlorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1119248
(4S)-2-amino-4-(4-chlorophenyl)-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 6560114
(5S)-7-amino-5-(4-chloro-3-nitrophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613579
5-amino-7-(4-hydroxyphenyl)-2-methyl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 4030406
2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile
CID 3489453
(7S)-5-amino-2-methyl-7-(4-methylsulfanylphenyl)-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 839956
(4R)-6-amino-3-tert-butyl-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7182507
(4R)-2-amino-4-(4-chloro-3-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1041814
(5S)-6-acetyl-5-(4-chlorophenyl)-2,7-dimethyl-3,5-dihydropyrano[2,3-d]pyrimidin-4-one
CID 26415365
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475

Frequently Asked Questions

What is the IUPAC name of (5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile (CID 742915) is (5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2.
What is the InChIKey of (5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is DWABALPNPFZCMT-NSHDSACASA-N. The full InChI is InChI=1S/C15H10Cl2N4O2/c1-6-20-14(22)12-11(7-2-3-9(16)10(17)4-7)8(5-18)13(19)23-15(12)21-6/h2-4,11H,19H2,1H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of (5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile?
(5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 349.18 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-5-(3,4-dichlorophenyl)-2-methyl-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 742915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).