4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C14H9F6N3O — CID 22473486

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)N1
InChIInChI=1S/C14H9F6N3O/c1-6-10(5-21)11(23-12(24)22-6)7-2-8(13(15,16)17)4-9(3-7)14(18,19)20/h2-4,11H,1H3,(H2,22,23,24)
InChIKeyRWTOCIMFOTZAPM-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.88
Rot. Bonds1

About 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 22473486) has the molecular formula C14H9F6N3O and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID22473486
Molecular FormulaC14H9F6N3O
Molecular Weight349.23 g/mol
Exact Mass349.06
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)N1
InChIInChI=1S/C14H9F6N3O/c1-6-10(5-21)11(23-12(24)22-6)7-2-8(13(15,16)17)4-9(3-7)14(18,19)20/h2-4,11H,1H3,(H2,22,23,24)
InChIKeyRWTOCIMFOTZAPM-UHFFFAOYSA-N
XLogP3.88
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 22473486) is 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)N1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is RWTOCIMFOTZAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O/c1-6-10(5-21)11(23-12(24)22-6)7-2-8(13(15,16)17)4-9(3-7)14(18,19)20/h2-4,11H,1H3,(H2,22,23,24).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 349.23 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 22473486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).