2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile

C6H6FN5O — CID 90812935

IUPAC2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile
SMILESN#Cn1c(N)nc(N)c(CF)c1=O
InChIInChI=1S/C6H6FN5O/c7-1-3-4(9)11-6(10)12(2-8)5(3)13/h1,9H2,(H2,10,11)
InChIKeyCAVJYGJUHSCMAG-UHFFFAOYSA-N
MW183.15 g/mol
LogP-0.79
Rot. Bonds1

About 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile

2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile (PubChem CID 90812935) has the molecular formula C6H6FN5O and a molecular weight of 183.15 g/mol. Its IUPAC name is 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile
PubChem CID90812935
Molecular FormulaC6H6FN5O
Molecular Weight183.15 g/mol
Exact Mass183.06
IUPAC Name2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile
SMILESN#Cn1c(N)nc(N)c(CF)c1=O
InChIInChI=1S/C6H6FN5O/c7-1-3-4(9)11-6(10)12(2-8)5(3)13/h1,9H2,(H2,10,11)
InChIKeyCAVJYGJUHSCMAG-UHFFFAOYSA-N
XLogP-0.79
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.15
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile?
The IUPAC name of 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile (CID 90812935) is 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile.
What is the SMILES notation for 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile?
The canonical SMILES for 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile is N#Cn1c(N)nc(N)c(CF)c1=O.
What is the InChIKey of 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile?
The InChIKey is CAVJYGJUHSCMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN5O/c7-1-3-4(9)11-6(10)12(2-8)5(3)13/h1,9H2,(H2,10,11).
What are the key properties of 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile?
2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile has a molecular weight of 183.15 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(fluoromethyl)-6-oxopyrimidine-1-carbonitrile is sourced from PubChem (CID 90812935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).