1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline

C15H12ClN3O — CID 63948424

IUPAC1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline
SMILESCOCc1cc(Cl)nc(-c2nccc3ccccc23)n1
InChIInChI=1S/C15H12ClN3O/c1-20-9-11-8-13(16)19-15(18-11)14-12-5-3-2-4-10(12)6-7-17-14/h2-8H,9H2,1H3
InChIKeyTWRYKWBPXLDYCG-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.49
Rot. Bonds3

About 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline

1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline (PubChem CID 63948424) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline.

Molecular Properties

Compound Name1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline
PubChem CID63948424
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline
SMILESCOCc1cc(Cl)nc(-c2nccc3ccccc23)n1
InChIInChI=1S/C15H12ClN3O/c1-20-9-11-8-13(16)19-15(18-11)14-12-5-3-2-4-10(12)6-7-17-14/h2-8H,9H2,1H3
InChIKeyTWRYKWBPXLDYCG-UHFFFAOYSA-N
XLogP3.49
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-6-(methoxymethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 9923406
N-(3-chlorophenyl)-6-(methoxymethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 9945229
6-[(4-Chloroanilino)methyl]-5-(methoxymethyl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 457370
(4-Chlorophenyl)(2-(pyridin-2-yl)pyrimidin-4-yl)methanol
CID 44410649
7-(3-chloropyridin-2-yl)-2-(2-methylpropoxymethyl)-N-[4-(trifluoromethyl)phenyl]-1,8-naphthyridin-4-amine
CID 57561040
N-(4-chloro-3-fluorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-1,8-naphthyridin-4-amine
CID 57561069
N-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-1,8-naphthyridin-4-amine
CID 57561087
7-(3-chloropyridin-2-yl)-2-(methoxymethyl)-N-[4-(trifluoromethyl)phenyl]-1,8-naphthyridin-4-amine
CID 57561110
4-Chloro-2-methoxymethyl-7-(3-trifluoromethyl-pyridin-2-yl)-[1,8]naphthyridine
CID 57561127
8-Chloro-6-Methoxymethyl-3-(3-trifluoromethyl-pyridin-2-yl)-pyrido-[2,3-b]pyrazine
CID 57561157
4-Chloro-2-methoxymethyl-7-(3-trifluoromethyl-pyridin-2-yl)-pyrido[2,3-d]pyrimidine
CID 59655754
9-chloro-7-(2-fluorophenyl)-5-methoxy-3-methyl-5H-pyrimido[4,5-d][2]benzazepine
CID 70554801

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline?
The IUPAC name of 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline (CID 63948424) is 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline.
What is the SMILES notation for 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline?
The canonical SMILES for 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline is COCc1cc(Cl)nc(-c2nccc3ccccc23)n1.
What is the InChIKey of 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline?
The InChIKey is TWRYKWBPXLDYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-20-9-11-8-13(16)19-15(18-11)14-12-5-3-2-4-10(12)6-7-17-14/h2-8H,9H2,1H3.
What are the key properties of 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline?
1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline has a molecular weight of 285.73 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(methoxymethyl)pyrimidin-2-yl]isoquinoline is sourced from PubChem (CID 63948424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).