(2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide

C21H21ClN4O2 — CID 92892788

IUPAC(2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)n1cnc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C21H21ClN4O2/c1-12-16(22)7-5-9-17(12)25-20(27)13(2)26-11-23-19-15(21(26)28)10-14-6-3-4-8-18(14)24-19/h5,7,9-11,13H,3-4,6,8H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyWHKSJKOJLRLONB-CYBMUJFWSA-N
MW396.88 g/mol
LogP3.83
Rot. Bonds3

About (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide

(2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide (PubChem CID 92892788) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide
PubChem CID92892788
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name(2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)n1cnc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C21H21ClN4O2/c1-12-16(22)7-5-9-17(12)25-20(27)13(2)26-11-23-19-15(21(26)28)10-14-6-3-4-8-18(14)24-19/h5,7,9-11,13H,3-4,6,8H2,1-2H3,(H,25,27)/t13-/m1/s1
InChIKeyWHKSJKOJLRLONB-CYBMUJFWSA-N
XLogP3.83
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide
CID 92892797
(2R)-N-(3,4-dimethoxyphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide
CID 92892791
3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409932
ethyl 4-[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanoylamino]benzoate
CID 50800491
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639464
(2R)-N-(2-chlorophenyl)-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 7730268
N-(3-chloro-2-methylphenyl)-2-(1-ethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propanamide
CID 136563977
(2S)-N-(3-chloro-2-methylphenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 51868316
(2R)-N-(3-chloro-2-methylphenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)propanamide
CID 9249760
2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639486
N-(3-chloro-2-methylphenyl)-2-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19533587
N-(4-bromo-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22577830

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide?
The IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide (CID 92892788) is (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide?
The canonical SMILES for (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide is Cc1c(Cl)cccc1NC(=O)[C@@H](C)n1cnc2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide?
The InChIKey is WHKSJKOJLRLONB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-16(22)7-5-9-17(12)25-20(27)13(2)26-11-23-19-15(21(26)28)10-14-6-3-4-8-18(14)24-19/h5,7,9-11,13H,3-4,6,8H2,1-2H3,(H,25,27)/t13-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide?
(2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide has a molecular weight of 396.88 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide is sourced from PubChem (CID 92892788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).