N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

C22H29N5O2S — CID 174315949

IUPACN-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCCCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)c(C)c1
InChIInChI=1S/C22H29N5O2S/c1-6-7-12-30(28,29)18-8-9-19(16(4)13-18)25-22-23-11-10-20(26-22)21-14-24-17(5)27(21)15(2)3/h8-11,13-15H,6-7,12H2,1-5H3,(H,23,25,26)
InChIKeySULMGOWIIHPICH-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.86
Rot. Bonds8

About N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 174315949) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID174315949
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCCCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)c(C)c1
InChIInChI=1S/C22H29N5O2S/c1-6-7-12-30(28,29)18-8-9-19(16(4)13-18)25-22-23-11-10-20(26-22)21-14-24-17(5)27(21)15(2)3/h8-11,13-15H,6-7,12H2,1-5H3,(H,23,25,26)
InChIKeySULMGOWIIHPICH-UHFFFAOYSA-N
XLogP4.86
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 174315949) is N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is CCCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)c(C)c1.
What is the InChIKey of N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is SULMGOWIIHPICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-6-7-12-30(28,29)18-8-9-19(16(4)13-18)25-22-23-11-10-20(26-22)21-14-24-17(5)27(21)15(2)3/h8-11,13-15H,6-7,12H2,1-5H3,(H,23,25,26).
What are the key properties of N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 427.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 174315949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).