2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C14H13ClN2O2 — CID 174356188

IUPAC2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc2c(cc1CO)-c1cc(Cl)nc(=O)n1CC2
InChIInChI=1S/C14H13ClN2O2/c1-8-4-9-2-3-17-12(6-13(15)16-14(17)19)11(9)5-10(8)7-18/h4-6,18H,2-3,7H2,1H3
InChIKeyICIYCMWVUHANPY-UHFFFAOYSA-N
MW276.72 g/mol
LogP1.92
Rot. Bonds1

About 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 174356188) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID174356188
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc2c(cc1CO)-c1cc(Cl)nc(=O)n1CC2
InChIInChI=1S/C14H13ClN2O2/c1-8-4-9-2-3-17-12(6-13(15)16-14(17)19)11(9)5-10(8)7-18/h4-6,18H,2-3,7H2,1H3
InChIKeyICIYCMWVUHANPY-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 174356188) is 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1cc2c(cc1CO)-c1cc(Cl)nc(=O)n1CC2.
What is the InChIKey of 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is ICIYCMWVUHANPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-8-4-9-2-3-17-12(6-13(15)16-14(17)19)11(9)5-10(8)7-18/h4-6,18H,2-3,7H2,1H3.
What are the key properties of 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 276.72 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-(hydroxymethyl)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 174356188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).