(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate

C20H14ClN3O3 — CID 55730387

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)c3ccc4nc(Cl)ccc4c3)nc12
InChIInChI=1S/C20H14ClN3O3/c1-12-3-2-8-24-18(25)10-15(22-19(12)24)11-27-20(26)14-4-6-16-13(9-14)5-7-17(21)23-16/h2-10H,11H2,1H3
InChIKeyNNJCRFSTNKFABE-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.56
Rot. Bonds3

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate (PubChem CID 55730387) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate
PubChem CID55730387
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)c3ccc4nc(Cl)ccc4c3)nc12
InChIInChI=1S/C20H14ClN3O3/c1-12-3-2-8-24-18(25)10-15(22-19(12)24)11-27-20(26)14-4-6-16-13(9-14)5-7-17(21)23-16/h2-10H,11H2,1H3
InChIKeyNNJCRFSTNKFABE-UHFFFAOYSA-N
XLogP3.56
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 46805251
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43023491
(2S)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]propanoic acid
CID 104876351
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclopentylpropanoate
CID 55356214
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885736
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 43023323
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 43023454
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847272
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46805904
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 43023457
ethyl 4-[[2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356100

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate (CID 55730387) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate is Cc1cccn2c(=O)cc(COC(=O)c3ccc4nc(Cl)ccc4c3)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate?
The InChIKey is NNJCRFSTNKFABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c1-12-3-2-8-24-18(25)10-15(22-19(12)24)11-27-20(26)14-4-6-16-13(9-14)5-7-17(21)23-16/h2-10H,11H2,1H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate has a molecular weight of 379.80 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).