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

C20H19Cl2N3O2S — CID 139385625

IUPAC8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(CC3CC3)n2)c1Cl
InChIInChI=1S/C20H19Cl2N3O2S/c1-26-14-8-15(27-2)18(22)16(17(14)21)12-7-11-9-23-20(28-3)25-19(11)13(24-12)6-10-4-5-10/h7-10H,4-6H2,1-3H3
InChIKeyDGFKROMTDQAEFZ-UHFFFAOYSA-N
MW436.36 g/mol
LogP5.69
Rot. Bonds6

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

8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (PubChem CID 139385625) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
PubChem CID139385625
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Name8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(CC3CC3)n2)c1Cl
InChIInChI=1S/C20H19Cl2N3O2S/c1-26-14-8-15(27-2)18(22)16(17(14)21)12-7-11-9-23-20(28-3)25-19(11)13(24-12)6-10-4-5-10/h7-10H,4-6H2,1-3H3
InChIKeyDGFKROMTDQAEFZ-UHFFFAOYSA-N
XLogP5.69
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-ethyl-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 135181366
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135179885
N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
CID 139395739
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135180539
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine;ethane
CID 142380890
8-(azetidin-1-yl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 139385562
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[(1-methylpyrrolidin-3-yl)methyl]pyrido[3,4-d]pyrimidin-2-amine
CID 139395722
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-methylsulfanyl-8-phenylpyrido[3,4-d]pyrimidine
CID 135180283
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'-dimethylpropane-1,3-diamine
CID 139451110
1-[6-(2-chloro-5-ethyl-3-methoxy-6-methylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 139395900

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The IUPAC name of 8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (CID 139385625) is 8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(CC3CC3)n2)c1Cl.
What is the InChIKey of 8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The InChIKey is DGFKROMTDQAEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-26-14-8-15(27-2)18(22)16(17(14)21)12-7-11-9-23-20(28-3)25-19(11)13(24-12)6-10-4-5-10/h7-10H,4-6H2,1-3H3.
What are the key properties of 8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine has a molecular weight of 436.36 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 139385625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).