N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide

C20H19F3N4O3 — CID 140765843

IUPACN-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc(=O)[nH]c(-c2ncco2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O3/c1-19(2,3)15(11-4-6-12(7-5-11)20(21,22)23)27-17(29)13-10-14(28)26-16(25-13)18-24-8-9-30-18/h4-10,15H,1-3H3,(H,27,29)(H,25,26,28)/t15-/m1/s1
InChIKeyHSHPUAZNTVQCGU-OAHLLOKOSA-N
MW420.39 g/mol
LogP3.96
Rot. Bonds4

About N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 140765843) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID140765843
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC NameN-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc(=O)[nH]c(-c2ncco2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N4O3/c1-19(2,3)15(11-4-6-12(7-5-11)20(21,22)23)27-17(29)13-10-14(28)26-16(25-13)18-24-8-9-30-18/h4-10,15H,1-3H3,(H,27,29)(H,25,26,28)/t15-/m1/s1
InChIKeyHSHPUAZNTVQCGU-OAHLLOKOSA-N
XLogP3.96
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 140765843) is N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide is CC(C)(C)[C@H](NC(=O)c1cc(=O)[nH]c(-c2ncco2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is HSHPUAZNTVQCGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-19(2,3)15(11-4-6-12(7-5-11)20(21,22)23)27-17(29)13-10-14(28)26-16(25-13)18-24-8-9-30-18/h4-10,15H,1-3H3,(H,27,29)(H,25,26,28)/t15-/m1/s1.
What are the key properties of N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-(1,3-oxazol-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 140765843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).