6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H21ClN4O — CID 135942974

IUPAC6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2cc(CN3CCc4nc(C5CC5)[nH]c(=O)c4C3)c(Cl)nc2c1
InChIInChI=1S/C21H21ClN4O/c1-12-2-3-14-9-15(19(22)23-18(14)8-12)10-26-7-6-17-16(11-26)21(27)25-20(24-17)13-4-5-13/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,24,25,27)
InChIKeyVAQJRRMYDYHRFI-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.72
Rot. Bonds3

About 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942974) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135942974
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc2cc(CN3CCc4nc(C5CC5)[nH]c(=O)c4C3)c(Cl)nc2c1
InChIInChI=1S/C21H21ClN4O/c1-12-2-3-14-9-15(19(22)23-18(14)8-12)10-26-7-6-17-16(11-26)21(27)25-20(24-17)13-4-5-13/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,24,25,27)
InChIKeyVAQJRRMYDYHRFI-UHFFFAOYSA-N
XLogP3.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-[(2-chloroquinolin-3-yl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862187
6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943384
2-cyclohexyl-6-[(2,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916903
2-cyclopropyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862464
2-cyclopropyl-6-(quinolin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861287
4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 135945112
6-[(6-chloro-3-pyridinyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944532
2-cyclopropyl-6-[(3,4-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918298
2-cyclopropyl-6-[(4-methyl-2-phenylpyrimidin-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944112
2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918219
2-cyclohexyl-6-[(2-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947828
2-cyclopropyl-6-[(2,3-dimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916700

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942974) is 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc2cc(CN3CCc4nc(C5CC5)[nH]c(=O)c4C3)c(Cl)nc2c1.
What is the InChIKey of 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VAQJRRMYDYHRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-12-2-3-14-9-15(19(22)23-18(14)8-12)10-26-7-6-17-16(11-26)21(27)25-20(24-17)13-4-5-13/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,24,25,27).
What are the key properties of 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 380.88 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).