2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile

C12H8FN5O2 — CID 169396804

IUPAC2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc2c(cc1F)OCO2
InChIInChI=1S/C12H8FN5O2/c13-7-2-9-8(19-4-20-9)1-5(7)10-6(3-14)11(15)18-12(16)17-10/h1-2H,4H2,(H4,15,16,17,18)
InChIKeyLHVACCAMUBQAOZ-UHFFFAOYSA-N
MW273.23 g/mol
LogP1.05
Rot. Bonds1

About 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile

2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile (PubChem CID 169396804) has the molecular formula C12H8FN5O2 and a molecular weight of 273.23 g/mol. Its IUPAC name is 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile
PubChem CID169396804
Molecular FormulaC12H8FN5O2
Molecular Weight273.23 g/mol
Exact Mass273.07
IUPAC Name2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1cc2c(cc1F)OCO2
InChIInChI=1S/C12H8FN5O2/c13-7-2-9-8(19-4-20-9)1-5(7)10-6(3-14)11(15)18-12(16)17-10/h1-2H,4H2,(H4,15,16,17,18)
InChIKeyLHVACCAMUBQAOZ-UHFFFAOYSA-N
XLogP1.05
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396194
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-[4-(3,5-dichlorophenyl)-2-fluorophenyl]pyrimidine-5-carbonitrile
CID 169397259
2,4-diamino-6-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396759
2,4-diamino-6-(2-chloro-4-fluorophenyl)pyrimidine-5-carbonitrile
CID 169396041
2,4-diamino-6-[3-(2,4-difluorophenyl)phenyl]pyrimidine-5-carbonitrile
CID 169396904
2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
CID 169398795
2,4-diamino-6-(2,3-difluoro-6-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398963
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396057
2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396291

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile (CID 169396804) is 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1cc2c(cc1F)OCO2.
What is the InChIKey of 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile?
The InChIKey is LHVACCAMUBQAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN5O2/c13-7-2-9-8(19-4-20-9)1-5(7)10-6(3-14)11(15)18-12(16)17-10/h1-2H,4H2,(H4,15,16,17,18).
What are the key properties of 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile has a molecular weight of 273.23 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(6-fluoro-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).