(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate

C18H16N2O3 — CID 166189496

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C18H16N2O3/c1-12-3-5-14(6-4-12)18(22)23-11-15-10-17(21)20-8-7-13(2)9-16(20)19-15/h3-10H,11H2,1-2H3
InChIKeyVFFCAPQVMRMIMJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.67
Rot. Bonds3

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate (PubChem CID 166189496) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
PubChem CID166189496
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C18H16N2O3/c1-12-3-5-14(6-4-12)18(22)23-11-15-10-17(21)20-8-7-13(2)9-16(20)19-15/h3-10H,11H2,1-2H3
InChIKeyVFFCAPQVMRMIMJ-UHFFFAOYSA-N
XLogP2.67
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-hydroxy-4-methylbenzoate
CID 46660764
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate
CID 43033376
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(methanesulfonamido)benzoate
CID 24530372
methyl 4-[[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46356426
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate
CID 51328245
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 43033397
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18203433
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate
CID 47069439
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 42897218

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate (CID 166189496) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate?
The InChIKey is VFFCAPQVMRMIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-3-5-14(6-4-12)18(22)23-11-15-10-17(21)20-8-7-13(2)9-16(20)19-15/h3-10H,11H2,1-2H3.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate has a molecular weight of 308.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 166189496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).