1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile

C16H14FN3 — CID 116896126

IUPAC1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile
SMILESCc1cc(-c2cccc(F)c2)nc(C2(C#N)CCC2)n1
InChIInChI=1S/C16H14FN3/c1-11-8-14(12-4-2-5-13(17)9-12)20-15(19-11)16(10-18)6-3-7-16/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyCBUGJMCVMPGAJK-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.54
Rot. Bonds2

About 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile

1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile (PubChem CID 116896126) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile
PubChem CID116896126
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile
SMILESCc1cc(-c2cccc(F)c2)nc(C2(C#N)CCC2)n1
InChIInChI=1S/C16H14FN3/c1-11-8-14(12-4-2-5-13(17)9-12)20-15(19-11)16(10-18)6-3-7-16/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyCBUGJMCVMPGAJK-UHFFFAOYSA-N
XLogP3.54
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)-6-methylpyrimidin-2-yl]cyclopropane-1-carbonitrile
CID 116895941
1-[4-methyl-6-(5-methylfuran-2-yl)pyrimidin-2-yl]cyclobutane-1-carbonitrile
CID 116896131
1-(4,6-dimethylpyrimidin-2-yl)cyclopropane-1-carbonitrile
CID 116895934
2-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]butanenitrile
CID 116896541
1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]cyclobutane-1-carbonitrile
CID 116882265
4-(3-fluorophenyl)-6-methyl-2-[(3S)-piperidin-3-yl]pyrimidine
CID 124746275
1-[4-(3-methoxyphenyl)pyrimidin-2-yl]cyclopropane-1-carbonitrile
CID 116902410
1-[4-(3-methoxyphenyl)-6-methylpyrimidin-2-yl]cyclopropan-1-amine
CID 116896700
1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]cyclopropane-1-carbonitrile
CID 116881914
1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile
CID 84777391
2-amino-6-(3-fluorophenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5118241
5-(3-fluorophenyl)-2-iodo-4-methyl-1,3-oxazole
CID 102974766

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile (CID 116896126) is 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile is Cc1cc(-c2cccc(F)c2)nc(C2(C#N)CCC2)n1.
What is the InChIKey of 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile?
The InChIKey is CBUGJMCVMPGAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c1-11-8-14(12-4-2-5-13(17)9-12)20-15(19-11)16(10-18)6-3-7-16/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile?
1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile has a molecular weight of 267.31 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)-6-methylpyrimidin-2-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116896126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).