4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one

C5H5F3N4O — CID 135741941

IUPAC4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1nc(C(F)(F)F)[nH]c(=O)c1N
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)4-11-2(10)1(9)3(13)12-4/h9H2,(H3,10,11,12,13)
InChIKeyLNUHZHNLRKJVIW-UHFFFAOYSA-N
MW194.12 g/mol
LogP-0.05
Rot. Bonds

About 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one

4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135741941) has the molecular formula C5H5F3N4O and a molecular weight of 194.12 g/mol. Its IUPAC name is 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135741941
Molecular FormulaC5H5F3N4O
Molecular Weight194.12 g/mol
Exact Mass194.04
IUPAC Name4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESNc1nc(C(F)(F)F)[nH]c(=O)c1N
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)4-11-2(10)1(9)3(13)12-4/h9H2,(H3,10,11,12,13)
InChIKeyLNUHZHNLRKJVIW-UHFFFAOYSA-N
XLogP-0.05
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135741941) is 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one is Nc1nc(C(F)(F)F)[nH]c(=O)c1N.
What is the InChIKey of 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LNUHZHNLRKJVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O/c6-5(7,8)4-11-2(10)1(9)3(13)12-4/h9H2,(H3,10,11,12,13).
What are the key properties of 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 194.12 g/mol, XLogP of -0.05, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135741941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).