6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine

C21H22N6O2S — CID 11846463

IUPAC6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)ncn2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H22N6O2S/c1-3-16-19(20(22)26-21(23)25-16)14-6-9-18-17(10-14)24-12-27(18)11-13-4-7-15(8-5-13)30(2,28)29/h4-10,12H,3,11H2,1-2H3,(H4,22,23,25,26)
InChIKeyLSEHXMWYQVYWPQ-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.67
Rot. Bonds5

About 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine

6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 11846463) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine
PubChem CID11846463
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)ncn2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H22N6O2S/c1-3-16-19(20(22)26-21(23)25-16)14-6-9-18-17(10-14)24-12-27(18)11-13-4-7-15(8-5-13)30(2,28)29/h4-10,12H,3,11H2,1-2H3,(H4,22,23,25,26)
InChIKeyLSEHXMWYQVYWPQ-UHFFFAOYSA-N
XLogP2.67
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine (CID 11846463) is 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc2c(c1)ncn2Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is LSEHXMWYQVYWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-3-16-19(20(22)26-21(23)25-16)14-6-9-18-17(10-14)24-12-27(18)11-13-4-7-15(8-5-13)30(2,28)29/h4-10,12H,3,11H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine?
6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 422.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]benzimidazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11846463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).