N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

C25H27N3O2 — CID 136982992

IUPACN-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C2CC2)cc1
InChIInChI=1S/C25H27N3O2/c1-25(2,3)22(18-13-11-17(12-14-18)16-9-10-16)28-24(30)20-15-21(29)27-23(26-20)19-7-5-4-6-8-19/h4-8,11-16,22H,9-10H2,1-3H3,(H,28,30)(H,26,27,29)/t22-/m0/s1
InChIKeyXUEXNOLTECIQDD-QFIPXVFZSA-N
MW401.51 g/mol
LogP4.83
Rot. Bonds5

About N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (PubChem CID 136982992) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
PubChem CID136982992
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C2CC2)cc1
InChIInChI=1S/C25H27N3O2/c1-25(2,3)22(18-13-11-17(12-14-18)16-9-10-16)28-24(30)20-15-21(29)27-23(26-20)19-7-5-4-6-8-19/h4-8,11-16,22H,9-10H2,1-3H3,(H,28,30)(H,26,27,29)/t22-/m0/s1
InChIKeyXUEXNOLTECIQDD-QFIPXVFZSA-N
XLogP4.83
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (CID 136982992) is N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C2CC2)cc1.
What is the InChIKey of N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The InChIKey is XUEXNOLTECIQDD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-25(2,3)22(18-13-11-17(12-14-18)16-9-10-16)28-24(30)20-15-21(29)27-23(26-20)19-7-5-4-6-8-19/h4-8,11-16,22H,9-10H2,1-3H3,(H,28,30)(H,26,27,29)/t22-/m0/s1.
What are the key properties of N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).