(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate

C20H19ClN2O5 — CID 8569355

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OC
InChIInChI=1S/C20H19ClN2O5/c1-4-27-19-15(21)7-13(8-16(19)26-3)20(25)28-11-14-9-18(24)23-10-12(2)5-6-17(23)22-14/h5-10H,4,11H2,1-3H3
InChIKeyNEEVVUVVNRDDRX-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.42
Rot. Bonds6

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 8569355) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID8569355
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OC
InChIInChI=1S/C20H19ClN2O5/c1-4-27-19-15(21)7-13(8-16(19)26-3)20(25)28-11-14-9-18(24)23-10-12(2)5-6-17(23)22-14/h5-10H,4,11H2,1-3H3
InChIKeyNEEVVUVVNRDDRX-UHFFFAOYSA-N
XLogP3.42
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate with MolForge

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Related Compounds

(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 18099823
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-6-ethoxypyridine-2-carboxylate
CID 47072609
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 7680739
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067042
(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 2,5-dichlorobenzoate
CID 7679283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3,5-dichlorobenzoate
CID 7678735
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706669
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7542701
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7550566

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate (CID 8569355) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1OC.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is NEEVVUVVNRDDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-4-27-19-15(21)7-13(8-16(19)26-3)20(25)28-11-14-9-18(24)23-10-12(2)5-6-17(23)22-14/h5-10H,4,11H2,1-3H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 402.83 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 8569355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).