N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide

C13H18F3N3O2 — CID 131916655

IUPACN-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1cc(CC(C)C)[nH]c(=O)n1
InChIInChI=1S/C13H18F3N3O2/c1-4-19(7-13(14,15)16)11(20)10-6-9(5-8(2)3)17-12(21)18-10/h6,8H,4-5,7H2,1-3H3,(H,17,18,21)
InChIKeyNNSQJVDQHAXKQG-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.99
Rot. Bonds5

About N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide

N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide (PubChem CID 131916655) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide
PubChem CID131916655
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC NameN-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide
SMILESCCN(CC(F)(F)F)C(=O)c1cc(CC(C)C)[nH]c(=O)n1
InChIInChI=1S/C13H18F3N3O2/c1-4-19(7-13(14,15)16)11(20)10-6-9(5-8(2)3)17-12(21)18-10/h6,8H,4-5,7H2,1-3H3,(H,17,18,21)
InChIKeyNNSQJVDQHAXKQG-UHFFFAOYSA-N
XLogP1.99
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide (CID 131916655) is N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide is CCN(CC(F)(F)F)C(=O)c1cc(CC(C)C)[nH]c(=O)n1.
What is the InChIKey of N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide?
The InChIKey is NNSQJVDQHAXKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-4-19(7-13(14,15)16)11(20)10-6-9(5-8(2)3)17-12(21)18-10/h6,8H,4-5,7H2,1-3H3,(H,17,18,21).
What are the key properties of N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide?
N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide has a molecular weight of 305.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(2-methylpropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 131916655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).