6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide

C23H31N5O3S — CID 46880964

IUPAC6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide
SMILESCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C23H31N5O3S/c1-16-12-19(32(30,31)24-2)10-11-20(16)27-23(29)21-13-22(26-15-25-21)28(14-17-8-9-17)18-6-4-3-5-7-18/h10-13,15,17-18,24H,3-9,14H2,1-2H3,(H,27,29)
InChIKeyVRMHMTGDXABXPG-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.49
Rot. Bonds8

About 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide

6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 46880964) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide
PubChem CID46880964
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide
SMILESCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C23H31N5O3S/c1-16-12-19(32(30,31)24-2)10-11-20(16)27-23(29)21-13-22(26-15-25-21)28(14-17-8-9-17)18-6-4-3-5-7-18/h10-13,15,17-18,24H,3-9,14H2,1-2H3,(H,27,29)
InChIKeyVRMHMTGDXABXPG-UHFFFAOYSA-N
XLogP3.49
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide (CID 46880964) is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide is CNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1.
What is the InChIKey of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is VRMHMTGDXABXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-16-12-19(32(30,31)24-2)10-11-20(16)27-23(29)21-13-22(26-15-25-21)28(14-17-8-9-17)18-6-4-3-5-7-18/h10-13,15,17-18,24H,3-9,14H2,1-2H3,(H,27,29).
What are the key properties of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide?
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(methylsulfamoyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 46880964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).