2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide

C17H13ClFN3O2 — CID 22580019

IUPAC2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide
SMILESCc1nc2c(C)cccn2c(=O)c1NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C17H13ClFN3O2/c1-9-5-4-8-22-15(9)20-10(2)14(17(22)24)21-16(23)13-11(18)6-3-7-12(13)19/h3-8H,1-2H3,(H,21,23)
InChIKeyGRAJRWNIIFGUFU-UHFFFAOYSA-N
MW345.76 g/mol
LogP3.36
Rot. Bonds2

About 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide

2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide (PubChem CID 22580019) has the molecular formula C17H13ClFN3O2 and a molecular weight of 345.76 g/mol. Its IUPAC name is 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide
PubChem CID22580019
Molecular FormulaC17H13ClFN3O2
Molecular Weight345.76 g/mol
Exact Mass345.07
IUPAC Name2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide
SMILESCc1nc2c(C)cccn2c(=O)c1NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C17H13ClFN3O2/c1-9-5-4-8-22-15(9)20-10(2)14(17(22)24)21-16(23)13-11(18)6-3-7-12(13)19/h3-8H,1-2H3,(H,21,23)
InChIKeyGRAJRWNIIFGUFU-UHFFFAOYSA-N
XLogP3.36
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide (CID 22580019) is 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide is Cc1nc2c(C)cccn2c(=O)c1NC(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide?
The InChIKey is GRAJRWNIIFGUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O2/c1-9-5-4-8-22-15(9)20-10(2)14(17(22)24)21-16(23)13-11(18)6-3-7-12(13)19/h3-8H,1-2H3,(H,21,23).
What are the key properties of 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide?
2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide has a molecular weight of 345.76 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,9-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-6-fluorobenzamide is sourced from PubChem (CID 22580019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).