4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine

C22H24N6OS — CID 163668866

IUPAC4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1nc2cc(N(C)c3ccnc(Nc4ccc(CS(C)=O)cc4)n3)ccc2n1C
InChIInChI=1S/C22H24N6OS/c1-15-24-19-13-18(9-10-20(19)27(15)2)28(3)21-11-12-23-22(26-21)25-17-7-5-16(6-8-17)14-30(4)29/h5-13H,14H2,1-4H3,(H,23,25,26)
InChIKeyJATZHANOPXMTKB-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.06
Rot. Bonds6

About 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 163668866) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID163668866
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1nc2cc(N(C)c3ccnc(Nc4ccc(CS(C)=O)cc4)n3)ccc2n1C
InChIInChI=1S/C22H24N6OS/c1-15-24-19-13-18(9-10-20(19)27(15)2)28(3)21-11-12-23-22(26-21)25-17-7-5-16(6-8-17)14-30(4)29/h5-13H,14H2,1-4H3,(H,23,25,26)
InChIKeyJATZHANOPXMTKB-UHFFFAOYSA-N
XLogP4.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine (CID 163668866) is 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine is Cc1nc2cc(N(C)c3ccnc(Nc4ccc(CS(C)=O)cc4)n3)ccc2n1C.
What is the InChIKey of 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JATZHANOPXMTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-15-24-19-13-18(9-10-20(19)27(15)2)28(3)21-11-12-23-22(26-21)25-17-7-5-16(6-8-17)14-30(4)29/h5-13H,14H2,1-4H3,(H,23,25,26).
What are the key properties of 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 420.54 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,2-dimethylbenzimidazol-5-yl)-4-N-methyl-2-N-[4-(methylsulfinylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).