2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile

C15H16FN5 — CID 80986631

IUPAC2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile
SMILESCc1c(N)nc(C(C)C)nc1Nc1cccc(F)c1C#N
InChIInChI=1S/C15H16FN5/c1-8(2)14-20-13(18)9(3)15(21-14)19-12-6-4-5-11(16)10(12)7-17/h4-6,8H,1-3H3,(H3,18,19,20,21)
InChIKeyMLOXUTWXDUHGAF-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.24
Rot. Bonds3

About 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile

2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile (PubChem CID 80986631) has the molecular formula C15H16FN5 and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile
PubChem CID80986631
Molecular FormulaC15H16FN5
Molecular Weight285.33 g/mol
Exact Mass285.14
IUPAC Name2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile
SMILESCc1c(N)nc(C(C)C)nc1Nc1cccc(F)c1C#N
InChIInChI=1S/C15H16FN5/c1-8(2)14-20-13(18)9(3)15(21-14)19-12-6-4-5-11(16)10(12)7-17/h4-6,8H,1-3H3,(H3,18,19,20,21)
InChIKeyMLOXUTWXDUHGAF-UHFFFAOYSA-N
XLogP3.24
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801932
5-methyl-4-N-(2-methylphenyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80976348
4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 80981896
2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80986630
5-methyl-2-propan-2-yl-4-N-(2,4,6-trifluorophenyl)pyrimidine-4,6-diamine
CID 80992552
4-N-(5-bromo-2-methylphenyl)-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80994250
2-fluoro-6-(3-propan-2-ylanilino)benzonitrile
CID 78910919
2-(4-aminoanilino)-6-fluorobenzonitrile
CID 43580495
2-fluoro-6-[[6-(methylamino)-2-pyridinyl]amino]benzonitrile
CID 80792103
2-[(4-amino-1,3-dimethylpyrazol-5-yl)amino]-6-fluorobenzonitrile
CID 43580488
2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile
CID 80761209
4-N-(3,4-dimethylphenyl)-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80977168

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile (CID 80986631) is 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile is Cc1c(N)nc(C(C)C)nc1Nc1cccc(F)c1C#N.
What is the InChIKey of 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile?
The InChIKey is MLOXUTWXDUHGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5/c1-8(2)14-20-13(18)9(3)15(21-14)19-12-6-4-5-11(16)10(12)7-17/h4-6,8H,1-3H3,(H3,18,19,20,21).
What are the key properties of 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile?
2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile has a molecular weight of 285.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 80986631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).