8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine

C19H18Cl2N4O2S — CID 139385562

IUPAC8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CCC3)n2)c1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-26-12-8-13(27-2)16(21)14(15(12)20)11-7-10-9-22-19(28-3)24-17(10)18(23-11)25-5-4-6-25/h7-9H,4-6H2,1-3H3
InChIKeyNJKZCJMQBOCSGX-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.95
Rot. Bonds5

About 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine

8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (PubChem CID 139385562) has the molecular formula C19H18Cl2N4O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
PubChem CID139385562
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.35 g/mol
Exact Mass436.05
IUPAC Name8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CCC3)n2)c1Cl
InChIInChI=1S/C19H18Cl2N4O2S/c1-26-12-8-13(27-2)16(21)14(15(12)20)11-7-10-9-22-19(28-3)24-17(10)18(23-11)25-5-4-6-25/h7-9H,4-6H2,1-3H3
InChIKeyNJKZCJMQBOCSGX-UHFFFAOYSA-N
XLogP4.95
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135180933
1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-N,N-dimethylazetidin-3-amine
CID 139385249
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135179885
1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 139395900
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine;ethane
CID 142380890
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-2-amine
CID 139395802
8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 139385625
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanyl-8-phenylpyrido[3,4-d]pyrimidine
CID 135180283
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methyl-1-pyrrolidin-1-yl-2,6-naphthyridine
CID 142381099
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135180928
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135180539
6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-ethyl-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135181366

Frequently Asked Questions

What is the IUPAC name of 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The IUPAC name of 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (CID 139385562) is 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CCC3)n2)c1Cl.
What is the InChIKey of 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The InChIKey is NJKZCJMQBOCSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S/c1-26-12-8-13(27-2)16(21)14(15(12)20)11-7-10-9-22-19(28-3)24-17(10)18(23-11)25-5-4-6-25/h7-9H,4-6H2,1-3H3.
What are the key properties of 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine has a molecular weight of 437.35 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 139385562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).