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

C18H16ClN5O3 — CID 135937762

IUPAC(5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5O3/c19-11-3-1-10(2-4-11)13-12(9-20)16(25)21-15-14(13)17(26)23-18(22-15)24-5-7-27-8-6-24/h1-4,12-13H,5-8H2,(H2,21,22,23,25,26)/t12-,13-/m1/s1
InChIKeyHSDRXLXKOLTHSP-CHWSQXEVSA-N
MW385.81 g/mol
LogP1.48
Rot. Bonds2

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

(5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 135937762) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is (5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name(5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID135937762
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name(5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5O3/c19-11-3-1-10(2-4-11)13-12(9-20)16(25)21-15-14(13)17(26)23-18(22-15)24-5-7-27-8-6-24/h1-4,12-13H,5-8H2,(H2,21,22,23,25,26)/t12-,13-/m1/s1
InChIKeyHSDRXLXKOLTHSP-CHWSQXEVSA-N
XLogP1.48
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-morpholin-4-yl-4,7-dioxo-5-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135646520
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,6S)-2-amino-5-(4-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135831200
(5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135937810
2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 135645581
2-morpholin-4-yl-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659208
(5S)-5-(4-methoxyphenyl)-2-morpholin-4-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135895023
(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-(4-chlorophenyl)-6-piperidin-1-yl-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 135629407
(5S)-N-(4-acetamidophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136896557
(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135904365
(5S)-N-(4-fluorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135937661

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of (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) is (5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for (5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for (5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is HSDRXLXKOLTHSP-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c19-11-3-1-10(2-4-11)13-12(9-20)16(25)21-15-14(13)17(26)23-18(22-15)24-5-7-27-8-6-24/h1-4,12-13H,5-8H2,(H2,21,22,23,25,26)/t12-,13-/m1/s1.
What are the key properties of (5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile?
(5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 385.81 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-(4-chlorophenyl)-2-morpholin-4-yl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135937762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).