6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

C20H25N5O4 — CID 155102246

IUPAC6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)CC(C)N(C(=O)O)C3)cc1
InChIInChI=1S/C20H25N5O4/c1-11(2)22-19-23-16-10-24(20(28)29)12(3)9-15(16)18(27)25(19)14-7-5-13(6-8-14)17(26)21-4/h5-8,11-12H,9-10H2,1-4H3,(H,21,26)(H,22,23)(H,28,29)
InChIKeyURMQZTSABWUWQQ-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.84
Rot. Bonds4

About 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 155102246) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID155102246
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)CC(C)N(C(=O)O)C3)cc1
InChIInChI=1S/C20H25N5O4/c1-11(2)22-19-23-16-10-24(20(28)29)12(3)9-15(16)18(27)25(19)14-7-5-13(6-8-14)17(26)21-4/h5-8,11-12H,9-10H2,1-4H3,(H,21,26)(H,22,23)(H,28,29)
InChIKeyURMQZTSABWUWQQ-UHFFFAOYSA-N
XLogP1.84
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6R)-7-(4-bromo-3,5-difluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113463
4-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113202
4-[(6R)-7-[3-bromo-4-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 166985970
N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide
CID 167416535
4-[(6R)-7-(4-bromo-2-chloro-5-fluorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113364
4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113198
N-methyl-4-[(6R)-6-methyl-7-[4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide
CID 167416393
4-[(6R)-7-(6-methoxy-1-benzothiophene-2-carbonyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113386
2-chloro-4-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113670
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113532
(6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 167416531
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113406

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 155102246) is 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)CC(C)N(C(=O)O)C3)cc1.
What is the InChIKey of 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is URMQZTSABWUWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-11(2)22-19-23-16-10-24(20(28)29)12(3)9-15(16)18(27)25(19)14-7-5-13(6-8-14)17(26)21-4/h5-8,11-12H,9-10H2,1-4H3,(H,21,26)(H,22,23)(H,28,29).
What are the key properties of 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-(methylcarbamoyl)phenyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 155102246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).