(5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide

C18H19N7O5 — CID 29102362

IUPAC(5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
SMILESNc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2
InChIInChI=1S/C18H19N7O5/c19-15-14-12(17(27)20-10-1-3-11(4-2-10)25(28)29)9-13(26)21-16(14)23-18(22-15)24-5-7-30-8-6-24/h1-4,12H,5-9H2,(H,20,27)(H3,19,21,22,23,26)/t12-/m0/s1
InChIKeyREAYXCQRRHUBHI-LBPRGKRZSA-N
MW413.39 g/mol
LogP0.87
Rot. Bonds4

About (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 29102362) has the molecular formula C18H19N7O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID29102362
Molecular FormulaC18H19N7O5
Molecular Weight413.39 g/mol
Exact Mass413.14
IUPAC Name(5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
SMILESNc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2
InChIInChI=1S/C18H19N7O5/c19-15-14-12(17(27)20-10-1-3-11(4-2-10)25(28)29)9-13(26)21-16(14)23-18(22-15)24-5-7-30-8-6-24/h1-4,12H,5-9H2,(H,20,27)(H3,19,21,22,23,26)/t12-/m0/s1
InChIKeyREAYXCQRRHUBHI-LBPRGKRZSA-N
XLogP0.87
TPSA165.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-amino-N-(4-methyl-3-nitrophenyl)-2-morpholin-4-yl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 28503982
4-amino-N-(3-nitrophenyl)-7-oxo-2-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 17036199
(5S)-4-amino-7-oxo-N-phenyl-2-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 29102418
(5S)-4-amino-N-(4-methoxyphenyl)-7-oxo-2-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 28504008
4-amino-N-(2-fluoro-4-methylphenyl)-2-morpholin-4-yl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 43853903
4-amino-N-(5-chloro-2-methylphenyl)-2-morpholin-4-yl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 17228965
4-amino-7-oxo-N-(4-phenoxyphenyl)-2-piperidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 17228936
4-amino-N-(3,5-dichlorophenyl)-7-oxo-2-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 43853924
(5R)-4-amino-N-(3-chloro-4-methylphenyl)-7-oxo-2-piperidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 29110099
(5R)-4-amino-N-(3,5-dimethylphenyl)-7-oxo-2-piperidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 29158723
(5R)-4-amino-N-(3-fluorophenyl)-7-oxo-2-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 28504026
4-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-7-oxo-2-piperidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 43854375

Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide (CID 29102362) is (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide is Nc1nc(N2CCOCC2)nc2c1[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2.
What is the InChIKey of (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is REAYXCQRRHUBHI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N7O5/c19-15-14-12(17(27)20-10-1-3-11(4-2-10)25(28)29)9-13(26)21-16(14)23-18(22-15)24-5-7-30-8-6-24/h1-4,12H,5-9H2,(H,20,27)(H3,19,21,22,23,26)/t12-/m0/s1.
What are the key properties of (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 413.39 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 29102362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).