5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide

C30H45N3O2 — CID 118186098

IUPAC5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide
SMILESCC(C)(O)CNC(=O)c1ncc(CC2CCCCC2)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1
InChIInChI=1S/C30H45N3O2/c1-28(2,3)23-15-21(16-24(17-23)29(4,5)6)25-22(14-20-12-10-9-11-13-20)18-31-26(33-25)27(34)32-19-30(7,8)35/h15-18,20,35H,9-14,19H2,1-8H3,(H,32,34)
InChIKeyQUGMPTGCIARJIX-UHFFFAOYSA-N
MW479.71 g/mol
LogP6.36
Rot. Bonds6

About 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide

5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide (PubChem CID 118186098) has the molecular formula C30H45N3O2 and a molecular weight of 479.71 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide
PubChem CID118186098
Molecular FormulaC30H45N3O2
Molecular Weight479.71 g/mol
Exact Mass479.35
IUPAC Name5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide
SMILESCC(C)(O)CNC(=O)c1ncc(CC2CCCCC2)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1
InChIInChI=1S/C30H45N3O2/c1-28(2,3)23-15-21(16-24(17-23)29(4,5)6)25-22(14-20-12-10-9-11-13-20)18-31-26(33-25)27(34)32-19-30(7,8)35/h15-18,20,35H,9-14,19H2,1-8H3,(H,32,34)
InChIKeyQUGMPTGCIARJIX-UHFFFAOYSA-N
XLogP6.36
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide?
The IUPAC name of 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide (CID 118186098) is 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide is CC(C)(O)CNC(=O)c1ncc(CC2CCCCC2)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1.
What is the InChIKey of 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide?
The InChIKey is QUGMPTGCIARJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O2/c1-28(2,3)23-15-21(16-24(17-23)29(4,5)6)25-22(14-20-12-10-9-11-13-20)18-31-26(33-25)27(34)32-19-30(7,8)35/h15-18,20,35H,9-14,19H2,1-8H3,(H,32,34).
What are the key properties of 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide?
5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide has a molecular weight of 479.71 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-N-(2-hydroxy-2-methylpropyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 118186098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).