2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile

C12H10FN5O2S — CID 169398695

IUPAC2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2nc(N)nc(N)c2C#N)cc1F
InChIInChI=1S/C12H10FN5O2S/c1-21(19,20)9-3-2-6(4-8(9)13)10-7(5-14)11(15)18-12(16)17-10/h2-4H,1H3,(H4,15,16,17,18)
InChIKeySZACBQZQNCLYFK-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.72
Rot. Bonds2

About 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398695) has the molecular formula C12H10FN5O2S and a molecular weight of 307.31 g/mol. Its IUPAC name is 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
PubChem CID169398695
Molecular FormulaC12H10FN5O2S
Molecular Weight307.31 g/mol
Exact Mass307.05
IUPAC Name2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2nc(N)nc(N)c2C#N)cc1F
InChIInChI=1S/C12H10FN5O2S/c1-21(19,20)9-3-2-6(4-8(9)13)10-7(5-14)11(15)18-12(16)17-10/h2-4H,1H3,(H4,15,16,17,18)
InChIKeySZACBQZQNCLYFK-UHFFFAOYSA-N
XLogP0.72
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169397066
2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
CID 169398795
2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396618
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2,4-diamino-6-[4-(3,5-dichlorophenyl)-2-fluorophenyl]pyrimidine-5-carbonitrile
CID 169397259
2,4-diamino-6-[3-(2,4-difluorophenyl)phenyl]pyrimidine-5-carbonitrile
CID 169396904
2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile
CID 169398682
2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398783
2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396130
2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396631
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2,4-diamino-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]pyrimidine-5-carbonitrile
CID 169396454

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile (CID 169398695) is 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile is CS(=O)(=O)c1ccc(-c2nc(N)nc(N)c2C#N)cc1F.
What is the InChIKey of 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is SZACBQZQNCLYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O2S/c1-21(19,20)9-3-2-6(4-8(9)13)10-7(5-14)11(15)18-12(16)17-10/h2-4H,1H3,(H4,15,16,17,18).
What are the key properties of 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 307.31 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).