4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine

C27H32N6O2S — CID 58412680

IUPAC4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(Cn3ccnc3C)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C27H32N6O2S/c1-19-16-29-26(31-22-11-9-21(10-12-22)17-33-14-13-28-20(33)2)32-25(19)30-23-7-6-8-24(15-23)36(34,35)18-27(3,4)5/h6-16H,17-18H2,1-5H3,(H2,29,30,31,32)
InChIKeyZTRUNLINSCQUQF-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.65
Rot. Bonds8

About 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine

4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 58412680) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
PubChem CID58412680
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(Cn3ccnc3C)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C27H32N6O2S/c1-19-16-29-26(31-22-11-9-21(10-12-22)17-33-14-13-28-20(33)2)32-25(19)30-23-7-6-8-24(15-23)36(34,35)18-27(3,4)5/h6-16H,17-18H2,1-5H3,(H2,29,30,31,32)
InChIKeyZTRUNLINSCQUQF-UHFFFAOYSA-N
XLogP5.65
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine (CID 58412680) is 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(Cn3ccnc3C)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.
What is the InChIKey of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZTRUNLINSCQUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-19-16-29-26(31-22-11-9-21(10-12-22)17-33-14-13-28-20(33)2)32-25(19)30-23-7-6-8-24(15-23)36(34,35)18-27(3,4)5/h6-16H,17-18H2,1-5H3,(H2,29,30,31,32).
What are the key properties of 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine?
4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 504.66 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58412680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).