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

C27H26N6O2S — CID 11846625

IUPAC6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H26N6O2S/c1-3-21-24(25(28)32-27(29)31-21)19-11-14-23-22(15-19)30-26(18-7-5-4-6-8-18)33(23)16-17-9-12-20(13-10-17)36(2,34)35/h4-15H,3,16H2,1-2H3,(H4,28,29,31,32)
InChIKeyOJVARHYUTXXZJR-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.34
Rot. Bonds6

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

6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 11846625) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine
PubChem CID11846625
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H26N6O2S/c1-3-21-24(25(28)32-27(29)31-21)19-11-14-23-22(15-19)30-26(18-7-5-4-6-8-18)33(23)16-17-9-12-20(13-10-17)36(2,34)35/h4-15H,3,16H2,1-2H3,(H4,28,29,31,32)
InChIKeyOJVARHYUTXXZJR-UHFFFAOYSA-N
XLogP4.34
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.34
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]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine (CID 11846625) is 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is OJVARHYUTXXZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-3-21-24(25(28)32-27(29)31-21)19-11-14-23-22(15-19)30-26(18-7-5-4-6-8-18)33(23)16-17-9-12-20(13-10-17)36(2,34)35/h4-15H,3,16H2,1-2H3,(H4,28,29,31,32).
What are the key properties of 6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine?
6-ethyl-5-[1-[(4-methylsulfonylphenyl)methyl]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 498.61 g/mol, XLogP of 4.34, 6 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]-2-phenylbenzimidazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11846625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).