N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

C22H29N5O2S — CID 171598481

IUPACN-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1cc(S(=O)(=O)CC(C)C)ccc1Nc1nccc(-c2cnc(C)n2C(C)C)n1
InChIInChI=1S/C22H29N5O2S/c1-14(2)13-30(28,29)18-7-8-19(16(5)11-18)25-22-23-10-9-20(26-22)21-12-24-17(6)27(21)15(3)4/h7-12,14-15H,13H2,1-6H3,(H,23,25,26)
InChIKeySZFVHNGZXAHKNF-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.71
Rot. Bonds7

About N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 171598481) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID171598481
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1cc(S(=O)(=O)CC(C)C)ccc1Nc1nccc(-c2cnc(C)n2C(C)C)n1
InChIInChI=1S/C22H29N5O2S/c1-14(2)13-30(28,29)18-7-8-19(16(5)11-18)25-22-23-10-9-20(26-22)21-12-24-17(6)27(21)15(3)4/h7-12,14-15H,13H2,1-6H3,(H,23,25,26)
InChIKeySZFVHNGZXAHKNF-UHFFFAOYSA-N
XLogP4.71
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 171598481) is N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is Cc1cc(S(=O)(=O)CC(C)C)ccc1Nc1nccc(-c2cnc(C)n2C(C)C)n1.
What is the InChIKey of N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is SZFVHNGZXAHKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-14(2)13-30(28,29)18-7-8-19(16(5)11-18)25-22-23-10-9-20(26-22)21-12-24-17(6)27(21)15(3)4/h7-12,14-15H,13H2,1-6H3,(H,23,25,26).
What are the key properties of N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 427.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(2-methylpropylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 171598481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).