(5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

C14H10ClN5O2 — CID 135831200

IUPAC(5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#C[C@H]1C(=O)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN5O2/c15-7-3-1-6(2-4-7)9-8(5-16)12(21)18-11-10(9)13(22)20-14(17)19-11/h1-4,8-9H,(H4,17,18,19,20,21,22)/t8-,9+/m1/s1
InChIKeyNFGHAKSXFCUBMH-BDAKNGLRSA-N
MW315.72 g/mol
LogP1.23
Rot. Bonds1

About (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile

(5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 135831200) has the molecular formula C14H10ClN5O2 and a molecular weight of 315.72 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID135831200
Molecular FormulaC14H10ClN5O2
Molecular Weight315.72 g/mol
Exact Mass315.05
IUPAC Name(5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#C[C@H]1C(=O)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN5O2/c15-7-3-1-6(2-4-7)9-8(5-16)12(21)18-11-10(9)13(22)20-14(17)19-11/h1-4,8-9H,(H4,17,18,19,20,21,22)/t8-,9+/m1/s1
InChIKeyNFGHAKSXFCUBMH-BDAKNGLRSA-N
XLogP1.23
TPSA124.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135937762
(5S,6S)-5-(4-chlorophenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135937493
4,7-dioxo-2-piperidin-1-yl-5-(4-propan-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135646697
(5R)-2-amino-5-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135622784
(5S,6R)-2-(4-methoxyanilino)-5-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135928132
2-morpholin-4-yl-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135646520
(5S,6R)-2-(4-methoxyanilino)-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135888709
6-amino-2-(4-chlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524250
2-amino-5-methyl-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-4,6-dione
CID 136818761
5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 46196754
2-amino-5-(4-chlorophenyl)-7-(1-methylindol-3-yl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 171351393
2-amino-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135491874

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (CID 135831200) is (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is N#C[C@H]1C(=O)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is NFGHAKSXFCUBMH-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H10ClN5O2/c15-7-3-1-6(2-4-7)9-8(5-16)12(21)18-11-10(9)13(22)20-14(17)19-11/h1-4,8-9H,(H4,17,18,19,20,21,22)/t8-,9+/m1/s1.
What are the key properties of (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
(5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 315.72 g/mol, XLogP of 1.23, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135831200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).