8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane

C18H18ClF2N3O2 — CID 142381459

IUPAC8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane
SMILESCC.COc1cc(OC)c(F)c(-c2cc3cnc(C)nc3c(Cl)n2)c1F
InChIInChI=1S/C16H12ClF2N3O2.C2H6/c1-7-20-6-8-4-9(22-16(17)15(8)21-7)12-13(18)10(23-2)5-11(24-3)14(12)19;1-2/h4-6H,1-3H3;1-2H3
InChIKeyHRHACHTXERMXOY-UHFFFAOYSA-N
MW381.81 g/mol
LogP4.98
Rot. Bonds3

About 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane

8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane (PubChem CID 142381459) has the molecular formula C18H18ClF2N3O2 and a molecular weight of 381.81 g/mol. Its IUPAC name is 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane.

Molecular Properties

Compound Name8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane
PubChem CID142381459
Molecular FormulaC18H18ClF2N3O2
Molecular Weight381.81 g/mol
Exact Mass381.11
IUPAC Name8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane
SMILESCC.COc1cc(OC)c(F)c(-c2cc3cnc(C)nc3c(Cl)n2)c1F
InChIInChI=1S/C16H12ClF2N3O2.C2H6/c1-7-20-6-8-4-9(22-16(17)15(8)21-7)12-13(18)10(23-2)5-11(24-3)14(12)19;1-2/h4-6H,1-3H3;1-2H3
InChIKeyHRHACHTXERMXOY-UHFFFAOYSA-N
XLogP4.98
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methyl-8-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidine
CID 135181079
2-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine
CID 139385412
4-[4-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidin-8-yl]-2H-pyrrol-2-yl]butan-1-ol
CID 142381107
6-(2-fluoro-3,5-dimethoxy-6-propan-2-ylphenyl)-2-methylpyrido[3,4-d]pyrimidine
CID 135181115
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 142381138
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-7H-pyrido[3,4-d]pyrimidin-8-one
CID 142380997
6-(2-cyclopropyl-6-fluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine
CID 135181116
8-methoxy-2,6-dimethylquinazoline
CID 143712441
N-cyclopropyl-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-methyl-2,6-naphthyridin-1-amine
CID 135180923
8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139396194
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 146283443
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 142381219

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane?
The IUPAC name of 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane (CID 142381459) is 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane.
What is the SMILES notation for 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane?
The canonical SMILES for 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane is CC.COc1cc(OC)c(F)c(-c2cc3cnc(C)nc3c(Cl)n2)c1F.
What is the InChIKey of 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane?
The InChIKey is HRHACHTXERMXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O2.C2H6/c1-7-20-6-8-4-9(22-16(17)15(8)21-7)12-13(18)10(23-2)5-11(24-3)14(12)19;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane?
8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane has a molecular weight of 381.81 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylpyrido[3,4-d]pyrimidine;ethane is sourced from PubChem (CID 142381459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).