N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide

C11H14F3N3O2 — CID 135698484

IUPACN-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide
SMILESCCCCc1c(C)nc(NC(=O)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H14F3N3O2/c1-3-4-5-7-6(2)15-10(16-8(7)18)17-9(19)11(12,13)14/h3-5H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyQCBUZEDGKOVAQF-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.92
Rot. Bonds4

About N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide

N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 135698484) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide
PubChem CID135698484
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC NameN-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide
SMILESCCCCc1c(C)nc(NC(=O)C(F)(F)F)[nH]c1=O
InChIInChI=1S/C11H14F3N3O2/c1-3-4-5-7-6(2)15-10(16-8(7)18)17-9(19)11(12,13)14/h3-5H2,1-2H3,(H2,15,16,17,18,19)
InChIKeyQCBUZEDGKOVAQF-UHFFFAOYSA-N
XLogP1.92
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethirimol
CID 135424354
2-Amino-5-butyl-6-methyl-4(3H)-pyrimidinone
CID 135418936
Dimethirimol
CID 135424353
2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-ol
CID 135431317
N-(4-oxo-3,4,5,6,7,8-hexahydro-2-quinazolinyl)propanamide
CID 135472898
2,2-dimethyl-N-(4-oxo-3,4,5,6,7,8-hexahydro-2-quinazolinyl)propanamide
CID 135439623
2-Amino-6-methyl-5-(3-methylbutyl)pyrimidin-4-ol
CID 135419068
2-methyl-N-(4-oxo-3,4,5,6,7,8-hexahydro-2-quinazolinyl)propanamide
CID 135439622
N-(4-oxo-3,4,5,6,7,8-hexahydro-2-quinazolinyl)butanamide
CID 135470038
4-Pyrimidinol, 2-amino-5-hexyl-6-methyl-
CID 135449438
5-pentyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 309198
4-Pyrimidinol, 2-amino-6-methyl-5-octyl-
CID 135447488

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide (CID 135698484) is N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide is CCCCc1c(C)nc(NC(=O)C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is QCBUZEDGKOVAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-3-4-5-7-6(2)15-10(16-8(7)18)17-9(19)11(12,13)14/h3-5H2,1-2H3,(H2,15,16,17,18,19).
What are the key properties of N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide?
N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 277.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135698484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).