6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide

C26H35N5O4S — CID 59447068

IUPAC6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide
SMILESCC(=O)CCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C26H35N5O4S/c1-18-14-22(36(34,35)29-13-12-19(2)32)10-11-23(18)30-26(33)24-15-25(28-17-27-24)31(16-20-8-9-20)21-6-4-3-5-7-21/h10-11,14-15,17,20-21,29H,3-9,12-13,16H2,1-2H3,(H,30,33)
InChIKeyREWWGYMGYMWUOU-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.84
Rot. Bonds11

About 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide

6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 59447068) 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-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide
PubChem CID59447068
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide
SMILESCC(=O)CCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C26H35N5O4S/c1-18-14-22(36(34,35)29-13-12-19(2)32)10-11-23(18)30-26(33)24-15-25(28-17-27-24)31(16-20-8-9-20)21-6-4-3-5-7-21/h10-11,14-15,17,20-21,29H,3-9,12-13,16H2,1-2H3,(H,30,33)
InChIKeyREWWGYMGYMWUOU-UHFFFAOYSA-N
XLogP3.84
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide (CID 59447068) is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide is CC(=O)CCNS(=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-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is REWWGYMGYMWUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-18-14-22(36(34,35)29-13-12-19(2)32)10-11-23(18)30-26(33)24-15-25(28-17-27-24)31(16-20-8-9-20)21-6-4-3-5-7-21/h10-11,14-15,17,20-21,29H,3-9,12-13,16H2,1-2H3,(H,30,33).
What are the key properties of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide?
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 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-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 59447068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).