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

C12H9ClN2O3 — CID 84818363

IUPACmethyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)nc2ccccn2c1=O
InChIInChI=1S/C12H9ClN2O3/c1-18-10(16)6-5-8-11(13)14-9-4-2-3-7-15(9)12(8)17/h2-7H,1H3/b6-5+
InChIKeyZYFAZDPWQGBYBR-AATRIKPKSA-N
MW264.67 g/mol
LogP1.53
Rot. Bonds2

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

methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate (PubChem CID 84818363) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
PubChem CID84818363
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Namemethyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)nc2ccccn2c1=O
InChIInChI=1S/C12H9ClN2O3/c1-18-10(16)6-5-8-11(13)14-9-4-2-3-7-15(9)12(8)17/h2-7H,1H3/b6-5+
InChIKeyZYFAZDPWQGBYBR-AATRIKPKSA-N
XLogP1.53
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate (CID 84818363) is methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate is COC(=O)/C=C/c1c(Cl)nc2ccccn2c1=O.
What is the InChIKey of methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate?
The InChIKey is ZYFAZDPWQGBYBR-AATRIKPKSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c1-18-10(16)6-5-8-11(13)14-9-4-2-3-7-15(9)12(8)17/h2-7H,1H3/b6-5+.
What are the key properties of methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate?
methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate has a molecular weight of 264.67 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-chloro-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate is sourced from PubChem (CID 84818363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).