2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide

C22H24N4O2S — CID 92875714

IUPAC2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)Cn2cnc3nc4c(cc3c2=O)C[C@H](C)CC4)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-3-8-19-16(9-14)10-18-21(25-19)24-13-26(22(18)28)12-20(27)23-11-15-4-6-17(29-2)7-5-15/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyIZQXVZLTNIRKLO-CQSZACIVSA-N
MW408.53 g/mol
LogP2.95
Rot. Bonds5

About 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 92875714) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID92875714
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)Cn2cnc3nc4c(cc3c2=O)C[C@H](C)CC4)cc1
InChIInChI=1S/C22H24N4O2S/c1-14-3-8-19-16(9-14)10-18-21(25-19)24-13-26(22(18)28)12-20(27)23-11-15-4-6-17(29-2)7-5-15/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3,(H,23,27)/t14-/m1/s1
InChIKeyIZQXVZLTNIRKLO-CQSZACIVSA-N
XLogP2.95
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide
CID 92892750
N-(3-methoxypropyl)-2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide
CID 92875558
7-methyl-3-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 50800531
3-[(7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)methyl]benzonitrile
CID 46353131
7-methyl-3-[(2,4,6-trimethylphenyl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 46353130
N-(3-fluorophenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 50800523
N-[(2-methoxyphenyl)methyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 50800496
N-[(4-methoxyphenyl)methyl]-2-(2-methylsulfanyl-5-oxopyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 46290325
N-[(4-methylphenyl)methyl]-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 20892369
7-methyl-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 46353125
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
7-methyl-3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 46353124

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 92875714) is 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CNC(=O)Cn2cnc3nc4c(cc3c2=O)C[C@H](C)CC4)cc1.
What is the InChIKey of 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is IZQXVZLTNIRKLO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-3-8-19-16(9-14)10-18-21(25-19)24-13-26(22(18)28)12-20(27)23-11-15-4-6-17(29-2)7-5-15/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3,(H,23,27)/t14-/m1/s1.
What are the key properties of 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 92875714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).