(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C19H14ClFN2O3 — CID 7736337

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCc1ccc2nc(COC(=O)/C=C/c3c(F)cccc3Cl)cc(=O)n2c1
InChIInChI=1S/C19H14ClFN2O3/c1-12-5-7-17-22-13(9-18(24)23(17)10-12)11-26-19(25)8-6-14-15(20)3-2-4-16(14)21/h2-10H,11H2,1H3/b8-6+
InChIKeyPDTHOTJMVVIKAN-SOFGYWHQSA-N
MW372.78 g/mol
LogP3.55
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 7736337) has the molecular formula C19H14ClFN2O3 and a molecular weight of 372.78 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID7736337
Molecular FormulaC19H14ClFN2O3
Molecular Weight372.78 g/mol
Exact Mass372.07
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCc1ccc2nc(COC(=O)/C=C/c3c(F)cccc3Cl)cc(=O)n2c1
InChIInChI=1S/C19H14ClFN2O3/c1-12-5-7-17-22-13(9-18(24)23(17)10-12)11-26-19(25)8-6-14-15(20)3-2-4-16(14)21/h2-10H,11H2,1H3/b8-6+
InChIKeyPDTHOTJMVVIKAN-SOFGYWHQSA-N
XLogP3.55
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 7546927
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoate
CID 51237236
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7542701
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 46827729
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5188012
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 7549381
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,4-difluorobenzoate
CID 7542386
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-2-hydroxyacetate
CID 166213407
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8536051

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 7736337) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is Cc1ccc2nc(COC(=O)/C=C/c3c(F)cccc3Cl)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is PDTHOTJMVVIKAN-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H14ClFN2O3/c1-12-5-7-17-22-13(9-18(24)23(17)10-12)11-26-19(25)8-6-14-15(20)3-2-4-16(14)21/h2-10H,11H2,1H3/b8-6+.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 372.78 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7736337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).