4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile

C12H7F3N4O3 — CID 67688408

IUPAC4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile
SMILESN#Cc1ccc(-n2c(=O)[nH]c(C(F)(F)F)c(N)c2=O)cc1O
InChIInChI=1S/C12H7F3N4O3/c13-12(14,15)9-8(17)10(21)19(11(22)18-9)6-2-1-5(4-16)7(20)3-6/h1-3,20H,17H2,(H,18,22)
InChIKeyPLVPWICNOKALHS-UHFFFAOYSA-N
MW312.21 g/mol
LogP0.70
Rot. Bonds1

About 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile

4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile (PubChem CID 67688408) has the molecular formula C12H7F3N4O3 and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile
PubChem CID67688408
Molecular FormulaC12H7F3N4O3
Molecular Weight312.21 g/mol
Exact Mass312.05
IUPAC Name4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile
SMILESN#Cc1ccc(-n2c(=O)[nH]c(C(F)(F)F)c(N)c2=O)cc1O
InChIInChI=1S/C12H7F3N4O3/c13-12(14,15)9-8(17)10(21)19(11(22)18-9)6-2-1-5(4-16)7(20)3-6/h1-3,20H,17H2,(H,18,22)
InChIKeyPLVPWICNOKALHS-UHFFFAOYSA-N
XLogP0.70
TPSA124.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile?
The IUPAC name of 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile (CID 67688408) is 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile is N#Cc1ccc(-n2c(=O)[nH]c(C(F)(F)F)c(N)c2=O)cc1O.
What is the InChIKey of 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile?
The InChIKey is PLVPWICNOKALHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O3/c13-12(14,15)9-8(17)10(21)19(11(22)18-9)6-2-1-5(4-16)7(20)3-6/h1-3,20H,17H2,(H,18,22).
What are the key properties of 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile?
4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile has a molecular weight of 312.21 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 67688408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).