2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

C12H7F4N5 — CID 169396194

IUPAC2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H7F4N5/c13-8-3-5(12(14,15)16)1-2-6(8)9-7(4-17)10(18)21-11(19)20-9/h1-3H,(H4,18,19,20,21)
InChIKeyOEQITYQYGDQQNS-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.34
Rot. Bonds1

About 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396194) has the molecular formula C12H7F4N5 and a molecular weight of 297.22 g/mol. Its IUPAC name is 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID169396194
Molecular FormulaC12H7F4N5
Molecular Weight297.22 g/mol
Exact Mass297.06
IUPAC Name2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H7F4N5/c13-8-3-5(12(14,15)16)1-2-6(8)9-7(4-17)10(18)21-11(19)20-9/h1-3H,(H4,18,19,20,21)
InChIKeyOEQITYQYGDQQNS-UHFFFAOYSA-N
XLogP2.34
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (CID 169396194) is 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is OEQITYQYGDQQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N5/c13-8-3-5(12(14,15)16)1-2-6(8)9-7(4-17)10(18)21-11(19)20-9/h1-3H,(H4,18,19,20,21).
What are the key properties of 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 297.22 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).