6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide

C22H28N4O3S — CID 46880925

IUPAC6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C22H28N4O3S/c1-30(28,29)19-11-9-17(10-12-19)25-22(27)20-13-21(24-15-23-20)26(14-16-7-8-16)18-5-3-2-4-6-18/h9-13,15-16,18H,2-8,14H2,1H3,(H,25,27)
InChIKeyNJMCYRLHRLJVGZ-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.68
Rot. Bonds7

About 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide

6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide (PubChem CID 46880925) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide
PubChem CID46880925
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C22H28N4O3S/c1-30(28,29)19-11-9-17(10-12-19)25-22(27)20-13-21(24-15-23-20)26(14-16-7-8-16)18-5-3-2-4-6-18/h9-13,15-16,18H,2-8,14H2,1H3,(H,25,27)
InChIKeyNJMCYRLHRLJVGZ-UHFFFAOYSA-N
XLogP3.68
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide (CID 46880925) is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide is CS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide?
The InChIKey is NJMCYRLHRLJVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-30(28,29)19-11-9-17(10-12-19)25-22(27)20-13-21(24-15-23-20)26(14-16-7-8-16)18-5-3-2-4-6-18/h9-13,15-16,18H,2-8,14H2,1H3,(H,25,27).
What are the key properties of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide?
6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-(4-methylsulfonylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 46880925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).