(5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C20H16N6O5 — CID 136875939

IUPAC(5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])c2c(nc(Nc3ccccc3)[nH]c2=O)N1
InChIInChI=1S/C20H16N6O5/c27-15-10-12(18(28)22-13-8-4-5-9-14(13)26(30)31)16-17(23-15)24-20(25-19(16)29)21-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,22,28)(H3,21,23,24,25,27,29)/t12-/m1/s1
InChIKeyLDOGWKPDUDGXST-GFCCVEGCSA-N
MW420.39 g/mol
LogP2.49
Rot. Bonds5

About (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875939) has the molecular formula C20H16N6O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875939
Molecular FormulaC20H16N6O5
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name(5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])c2c(nc(Nc3ccccc3)[nH]c2=O)N1
InChIInChI=1S/C20H16N6O5/c27-15-10-12(18(28)22-13-8-4-5-9-14(13)26(30)31)16-17(23-15)24-20(25-19(16)29)21-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,22,28)(H3,21,23,24,25,27,29)/t12-/m1/s1
InChIKeyLDOGWKPDUDGXST-GFCCVEGCSA-N
XLogP2.49
TPSA159.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-(3-chloroanilino)-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994787
(5R)-2-anilino-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875936
2-anilino-N-(2,3-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994419
(5S)-N-(4-acetamidophenyl)-2-anilino-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875901
2-(4-chloroanilino)-N-(2-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994423
(5S)-2-anilino-N-(2,5-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875957
(5R)-2-anilino-N-(5-chloro-2-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875950
(5S)-2-(4-chloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876019
(5S)-2-anilino-N-(3,4-dimethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875885
(5S)-2-[(2S)-2-ethylpiperidin-1-yl]-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875779
(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875984
(5S)-N-(2,3-dichlorophenyl)-2-(4-fluoroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876359

Frequently Asked Questions

What is the IUPAC name of (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875939) is (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1C[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])c2c(nc(Nc3ccccc3)[nH]c2=O)N1.
What is the InChIKey of (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is LDOGWKPDUDGXST-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16N6O5/c27-15-10-12(18(28)22-13-8-4-5-9-14(13)26(30)31)16-17(23-15)24-20(25-19(16)29)21-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,22,28)(H3,21,23,24,25,27,29)/t12-/m1/s1.
What are the key properties of (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-anilino-N-(2-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).