2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile

C13H9F2N3 — CID 116895033

IUPAC2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile
SMILESCc1cc(-c2ccc(F)cc2F)nc(CC#N)n1
InChIInChI=1S/C13H9F2N3/c1-8-6-12(18-13(17-8)4-5-16)10-3-2-9(14)7-11(10)15/h2-3,6-7H,4H2,1H3
InChIKeyFWVVEJAJCWZUBC-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.80
Rot. Bonds2

About 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile

2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile (PubChem CID 116895033) has the molecular formula C13H9F2N3 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile
PubChem CID116895033
Molecular FormulaC13H9F2N3
Molecular Weight245.23 g/mol
Exact Mass245.08
IUPAC Name2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile
SMILESCc1cc(-c2ccc(F)cc2F)nc(CC#N)n1
InChIInChI=1S/C13H9F2N3/c1-8-6-12(18-13(17-8)4-5-16)10-3-2-9(14)7-11(10)15/h2-3,6-7H,4H2,1H3
InChIKeyFWVVEJAJCWZUBC-UHFFFAOYSA-N
XLogP2.80
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-fluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile
CID 116895064
2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]-N-methylethanamine
CID 116892653
2-[4-methyl-6-(2-methyl-5-propan-2-ylphenyl)pyrimidin-2-yl]acetonitrile
CID 116895043
1-[4-(2,5-difluorophenyl)-6-methylpyrimidin-2-yl]-N-methylmethanamine
CID 116892415
2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]propan-2-ol
CID 116895714
6-(2,4-difluorophenyl)-2-ethyl-N-methylpyrimidin-4-amine
CID 80935782
3-cyano-6-(2,4-difluorophenyl)-2-methylpyridine-4-carboxylic acid
CID 134083419
2-[4-methyl-6-(1-methylbenzimidazol-5-yl)pyrimidin-2-yl]acetonitrile
CID 116895055
methyl 2-[4-(2-fluorophenyl)-6-methylpyrimidin-2-yl]acetate
CID 116895174
2-(2,4-difluorophenyl)-5-fluoropyridine
CID 130334925
[4-(5-chloro-2-fluorophenyl)-6-methylpyrimidin-2-yl]methanamine
CID 82481340
3-bromo-6-(2,4-difluorophenyl)-2-methylimidazo[1,2-b]pyridazine
CID 116854958

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile (CID 116895033) is 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile is Cc1cc(-c2ccc(F)cc2F)nc(CC#N)n1.
What is the InChIKey of 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile?
The InChIKey is FWVVEJAJCWZUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3/c1-8-6-12(18-13(17-8)4-5-16)10-3-2-9(14)7-11(10)15/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile?
2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile has a molecular weight of 245.23 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenyl)-6-methylpyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 116895033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).