4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine

C19H22N6O2S — CID 137395035

IUPAC4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(N(Cc2ccn[nH]2)c2ccnc(N)n2)c(C2CCC2)c1
InChIInChI=1S/C19H22N6O2S/c1-28(26,27)15-5-6-17(16(11-15)13-3-2-4-13)25(12-14-7-10-22-24-14)18-8-9-21-19(20)23-18/h5-11,13H,2-4,12H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyMTAZAXFRBFZAOB-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.79
Rot. Bonds6

About 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine

4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 137395035) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
PubChem CID137395035
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(N(Cc2ccn[nH]2)c2ccnc(N)n2)c(C2CCC2)c1
InChIInChI=1S/C19H22N6O2S/c1-28(26,27)15-5-6-17(16(11-15)13-3-2-4-13)25(12-14-7-10-22-24-14)18-8-9-21-19(20)23-18/h5-11,13H,2-4,12H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyMTAZAXFRBFZAOB-UHFFFAOYSA-N
XLogP2.79
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine (CID 137395035) is 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(N(Cc2ccn[nH]2)c2ccnc(N)n2)c(C2CCC2)c1.
What is the InChIKey of 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is MTAZAXFRBFZAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-28(26,27)15-5-6-17(16(11-15)13-3-2-4-13)25(12-14-7-10-22-24-14)18-8-9-21-19(20)23-18/h5-11,13H,2-4,12H2,1H3,(H,22,24)(H2,20,21,23).
What are the key properties of 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine?
4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 398.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-cyclobutyl-4-methylsulfonylphenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 137395035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).