2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile

C13H8FN5 — CID 169398430

IUPAC2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile
SMILESC#Cc1cccc(F)c1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H8FN5/c1-2-7-4-3-5-9(14)10(7)11-8(6-15)12(16)19-13(17)18-11/h1,3-5H,(H4,16,17,18,19)
InChIKeyQDIOXBSXJUHQLH-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.30
Rot. Bonds1

About 2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile (PubChem CID 169398430) has the molecular formula C13H8FN5 and a molecular weight of 253.24 g/mol. Its IUPAC name is 2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile
PubChem CID169398430
Molecular FormulaC13H8FN5
Molecular Weight253.24 g/mol
Exact Mass253.08
IUPAC Name2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile
SMILESC#Cc1cccc(F)c1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H8FN5/c1-2-7-4-3-5-9(14)10(7)11-8(6-15)12(16)19-13(17)18-11/h1,3-5H,(H4,16,17,18,19)
InChIKeyQDIOXBSXJUHQLH-UHFFFAOYSA-N
XLogP1.30
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-6-(2,3-difluoro-6-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398963
2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396291
2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile
CID 169398682
2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169398820
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-[3-(2,4-difluorophenyl)phenyl]pyrimidine-5-carbonitrile
CID 169396904
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
[5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380937
2,4-diamino-6-[4-(3,5-dichlorophenyl)-2-fluorophenyl]pyrimidine-5-carbonitrile
CID 169397259
2,4-diamino-6-[3-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396261
2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile
CID 169396804

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile (CID 169398430) is 2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile is C#Cc1cccc(F)c1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile?
The InChIKey is QDIOXBSXJUHQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN5/c1-2-7-4-3-5-9(14)10(7)11-8(6-15)12(16)19-13(17)18-11/h1,3-5H,(H4,16,17,18,19).
What are the key properties of 2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile has a molecular weight of 253.24 g/mol, XLogP of 1.30, 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-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).