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

C24H25N5O2S — CID 44589042

IUPACN-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)Cc4ccccc4)cc3)n2)n1C(C)C
InChIInChI=1S/C24H25N5O2S/c1-17(2)29-18(3)26-15-23(29)22-13-14-25-24(28-22)27-20-9-11-21(12-10-20)32(30,31)16-19-7-5-4-6-8-19/h4-15,17H,16H2,1-3H3,(H,25,27,28)
InChIKeyRAUORSGJEKKDRM-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.95
Rot. Bonds7

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

N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 44589042) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID44589042
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)Cc4ccccc4)cc3)n2)n1C(C)C
InChIInChI=1S/C24H25N5O2S/c1-17(2)29-18(3)26-15-23(29)22-13-14-25-24(28-22)27-20-9-11-21(12-10-20)32(30,31)16-19-7-5-4-6-8-19/h4-15,17H,16H2,1-3H3,(H,25,27,28)
InChIKeyRAUORSGJEKKDRM-UHFFFAOYSA-N
XLogP4.95
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 44589042) is N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)Cc4ccccc4)cc3)n2)n1C(C)C.
What is the InChIKey of N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is RAUORSGJEKKDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-17(2)29-18(3)26-15-23(29)22-13-14-25-24(28-22)27-20-9-11-21(12-10-20)32(30,31)16-19-7-5-4-6-8-19/h4-15,17H,16H2,1-3H3,(H,25,27,28).
What are the key properties of N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 447.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylsulfonylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 44589042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).