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

C22H23ClN4O2 — CID 92892797

IUPAC(2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1cnc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C22H23ClN4O2/c1-3-19(21(28)26-17-10-6-8-16(23)13(17)2)27-12-24-20-15(22(27)29)11-14-7-4-5-9-18(14)25-20/h6,8,10-12,19H,3-5,7,9H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyMNXXEAUDOQAULJ-IBGZPJMESA-N
MW410.91 g/mol
LogP4.22
Rot. Bonds4

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

(2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide (PubChem CID 92892797) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is (2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide
PubChem CID92892797
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name(2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1cnc2nc3c(cc2c1=O)CCCC3
InChIInChI=1S/C22H23ClN4O2/c1-3-19(21(28)26-17-10-6-8-16(23)13(17)2)27-12-24-20-15(22(27)29)11-14-7-4-5-9-18(14)25-20/h6,8,10-12,19H,3-5,7,9H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyMNXXEAUDOQAULJ-IBGZPJMESA-N
XLogP4.22
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide
CID 92892788
(2S)-N-(3-methoxyphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide
CID 92875580
(2R)-N-(4-methoxyphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide
CID 92875609
(2R)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)-N-propylbutanamide
CID 92875626
N-(3-chloro-2-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760936
N-(3-chloro-2-methylphenyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanamide
CID 23942419
(2R)-N-(3,4-dimethoxyphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide
CID 92892791
(2S)-2-[3-[acetyl(ethyl)amino]-2-oxoquinoxalin-1-yl]-N-(3-chloro-2-methylphenyl)butanamide
CID 95081170
(2R)-N-(3,4-dichlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7596180
N-(3-fluorophenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 50800523
(2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 92691556
2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid
CID 53213449

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide?
The IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide (CID 92892797) is (2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide.
What is the SMILES notation for (2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide?
The canonical SMILES for (2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide is CC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1cnc2nc3c(cc2c1=O)CCCC3.
What is the InChIKey of (2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide?
The InChIKey is MNXXEAUDOQAULJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-3-19(21(28)26-17-10-6-8-16(23)13(17)2)27-12-24-20-15(22(27)29)11-14-7-4-5-9-18(14)25-20/h6,8,10-12,19H,3-5,7,9H2,1-2H3,(H,26,28)/t19-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide?
(2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide has a molecular weight of 410.91 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)butanamide is sourced from PubChem (CID 92892797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).