N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide

C21H18F3N3O2 — CID 155464236

IUPACN-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(C(NC(=O)c2cnc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-12-3-7-14(8-4-12)17(15-9-5-13(2)6-10-15)26-18(28)16-11-25-20(21(22,23)24)27-19(16)29/h3-11,17H,1-2H3,(H,26,28)(H,25,27,29)
InChIKeyWHSCUUGXEQMWBP-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.92
Rot. Bonds4

About N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide

N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 155464236) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide
PubChem CID155464236
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC NameN-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(C(NC(=O)c2cnc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-12-3-7-14(8-4-12)17(15-9-5-13(2)6-10-15)26-18(28)16-11-25-20(21(22,23)24)27-19(16)29/h3-11,17H,1-2H3,(H,26,28)(H,25,27,29)
InChIKeyWHSCUUGXEQMWBP-UHFFFAOYSA-N
XLogP3.92
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide (CID 155464236) is N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide is Cc1ccc(C(NC(=O)c2cnc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is WHSCUUGXEQMWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12-3-7-14(8-4-12)17(15-9-5-13(2)6-10-15)26-18(28)16-11-25-20(21(22,23)24)27-19(16)29/h3-11,17H,1-2H3,(H,26,28)(H,25,27,29).
What are the key properties of N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide?
N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methylphenyl)methyl]-6-oxo-2-(trifluoromethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155464236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).