N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide

C18H18Cl2N4O4S2 — CID 139395739

IUPACN-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(CNS(C)(=O)=O)n2)c1Cl
InChIInChI=1S/C18H18Cl2N4O4S2/c1-27-12-6-13(28-2)16(20)14(15(12)19)10-5-9-7-21-18(29-3)24-17(9)11(23-10)8-22-30(4,25)26/h5-7,22H,8H2,1-4H3
InChIKeyZBFSPCOLBLIXOK-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.79
Rot. Bonds7

About N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide

N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide (PubChem CID 139395739) has the molecular formula C18H18Cl2N4O4S2 and a molecular weight of 489.41 g/mol. Its IUPAC name is N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
PubChem CID139395739
Molecular FormulaC18H18Cl2N4O4S2
Molecular Weight489.41 g/mol
Exact Mass488.01
IUPAC NameN-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(CNS(C)(=O)=O)n2)c1Cl
InChIInChI=1S/C18H18Cl2N4O4S2/c1-27-12-6-13(28-2)16(20)14(15(12)19)10-5-9-7-21-18(29-3)24-17(9)11(23-10)8-22-30(4,25)26/h5-7,22H,8H2,1-4H3
InChIKeyZBFSPCOLBLIXOK-UHFFFAOYSA-N
XLogP3.79
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide
CID 167095702
8-(cyclopropylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
CID 139385625
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
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)-2-methylsulfanyl-8-phenylpyrido[3,4-d]pyrimidine
CID 135180283
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-(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
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
CID 135180539
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)-8-(2,2-dimethylpropyl)pyrido[3,4-d]pyrimidin-2-amine
CID 139395595

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide (CID 139395739) is N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide is COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(CNS(C)(=O)=O)n2)c1Cl.
What is the InChIKey of N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide?
The InChIKey is ZBFSPCOLBLIXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O4S2/c1-27-12-6-13(28-2)16(20)14(15(12)19)10-5-9-7-21-18(29-3)24-17(9)11(23-10)8-22-30(4,25)26/h5-7,22H,8H2,1-4H3.
What are the key properties of N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide?
N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide has a molecular weight of 489.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139395739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).