6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide

C27H37N5O4S — CID 59446928

IUPAC6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide
SMILESC=C(O)CCCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C27H37N5O4S/c1-19-15-23(37(35,36)30-14-6-7-20(2)33)12-13-24(19)31-27(34)25-16-26(29-18-28-25)32(17-21-10-11-21)22-8-4-3-5-9-22/h12-13,15-16,18,21-22,30,33H,2-11,14,17H2,1H3,(H,31,34)
InChIKeyIAIMINSOUIBGES-UHFFFAOYSA-N
MW527.69 g/mol
LogP4.72
Rot. Bonds12

About 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide

6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide (PubChem CID 59446928) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide
PubChem CID59446928
Molecular FormulaC27H37N5O4S
Molecular Weight527.69 g/mol
Exact Mass527.26
IUPAC Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide
SMILESC=C(O)CCCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C27H37N5O4S/c1-19-15-23(37(35,36)30-14-6-7-20(2)33)12-13-24(19)31-27(34)25-16-26(29-18-28-25)32(17-21-10-11-21)22-8-4-3-5-9-22/h12-13,15-16,18,21-22,30,33H,2-11,14,17H2,1H3,(H,31,34)
InChIKeyIAIMINSOUIBGES-UHFFFAOYSA-N
XLogP4.72
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide (CID 59446928) is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide is C=C(O)CCCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1.
What is the InChIKey of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide?
The InChIKey is IAIMINSOUIBGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S/c1-19-15-23(37(35,36)30-14-6-7-20(2)33)12-13-24(19)31-27(34)25-16-26(29-18-28-25)32(17-21-10-11-21)22-8-4-3-5-9-22/h12-13,15-16,18,21-22,30,33H,2-11,14,17H2,1H3,(H,31,34).
What are the key properties of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide?
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 59446928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).