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

C26H35N5O4S — CID 59447042

IUPAC6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide
SMILESCC(=O)CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C26H35N5O4S/c1-18-13-22(36(34,35)30(3)15-19(2)32)11-12-23(18)29-26(33)24-14-25(28-17-27-24)31(16-20-9-10-20)21-7-5-4-6-8-21/h11-14,17,20-21H,4-10,15-16H2,1-3H3,(H,29,33)
InChIKeyKNSZEPKYIGUEKX-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.80
Rot. Bonds10

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

6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide (PubChem CID 59447042) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide
PubChem CID59447042
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide
SMILESCC(=O)CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C26H35N5O4S/c1-18-13-22(36(34,35)30(3)15-19(2)32)11-12-23(18)29-26(33)24-14-25(28-17-27-24)31(16-20-9-10-20)21-7-5-4-6-8-21/h11-14,17,20-21H,4-10,15-16H2,1-3H3,(H,29,33)
InChIKeyKNSZEPKYIGUEKX-UHFFFAOYSA-N
XLogP3.80
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide (CID 59447042) is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide is CC(=O)CN(C)S(=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-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide?
The InChIKey is KNSZEPKYIGUEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-18-13-22(36(34,35)30(3)15-19(2)32)11-12-23(18)29-26(33)24-14-25(28-17-27-24)31(16-20-9-10-20)21-7-5-4-6-8-21/h11-14,17,20-21H,4-10,15-16H2,1-3H3,(H,29,33).
What are the key properties of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide?
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 59447042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).