(5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C21H25N5O4 — CID 136876598

IUPAC(5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)NC1CCCCC1)CC(=O)N2
InChIInChI=1S/C21H25N5O4/c1-30-15-10-6-5-9-14(15)23-21-25-18-17(20(29)26-21)13(11-16(27)24-18)19(28)22-12-7-3-2-4-8-12/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,22,28)(H3,23,24,25,26,27,29)/t13-/m0/s1
InChIKeyBVPUBNNFVXTROB-ZDUSSCGKSA-N
MW411.46 g/mol
LogP2.40
Rot. Bonds5

About (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136876598) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136876598
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCOc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)NC1CCCCC1)CC(=O)N2
InChIInChI=1S/C21H25N5O4/c1-30-15-10-6-5-9-14(15)23-21-25-18-17(20(29)26-21)13(11-16(27)24-18)19(28)22-12-7-3-2-4-8-12/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,22,28)(H3,23,24,25,26,27,29)/t13-/m0/s1
InChIKeyBVPUBNNFVXTROB-ZDUSSCGKSA-N
XLogP2.40
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876602
(5R)-N-(2-ethylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876522
(5S)-2-(2-methoxyanilino)-4,7-dioxo-N-(2-phenylethyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876546
(5R)-N-(3,5-dimethylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876514
(5S)-N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876554
N-(5-chloro-2-methylphenyl)-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994786
(5R)-2-(2-methoxyanilino)-N-(2-methyl-5-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876564
N-(2-methoxyphenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135972514
(5S)-N-(2-ethoxyphenyl)-2-(4-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876427
(5R)-2-[(2R)-2-ethylpiperidin-1-yl]-N-(2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137028128
(5R)-2-(4-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876040
(5S)-2-(3-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876139

Frequently Asked Questions

What is the IUPAC name of (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136876598) is (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)NC1CCCCC1)CC(=O)N2.
What is the InChIKey of (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is BVPUBNNFVXTROB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-30-15-10-6-5-9-14(15)23-21-25-18-17(20(29)26-21)13(11-16(27)24-18)19(28)22-12-7-3-2-4-8-12/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,22,28)(H3,23,24,25,26,27,29)/t13-/m0/s1.
What are the key properties of (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-cyclohexyl-2-(2-methoxyanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136876598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).