2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile

C14H13FN4O — CID 95922444

IUPAC2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile
SMILESCc1cc(OCC#N)nc(Nc2ccc(F)c(C)c2)n1
InChIInChI=1S/C14H13FN4O/c1-9-7-11(3-4-12(9)15)18-14-17-10(2)8-13(19-14)20-6-5-16/h3-4,7-8H,6H2,1-2H3,(H,17,18,19)
InChIKeyUXGGSMKPGQOPIS-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.88
Rot. Bonds4

About 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile

2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile (PubChem CID 95922444) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile
PubChem CID95922444
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile
SMILESCc1cc(OCC#N)nc(Nc2ccc(F)c(C)c2)n1
InChIInChI=1S/C14H13FN4O/c1-9-7-11(3-4-12(9)15)18-14-17-10(2)8-13(19-14)20-6-5-16/h3-4,7-8H,6H2,1-2H3,(H,17,18,19)
InChIKeyUXGGSMKPGQOPIS-UHFFFAOYSA-N
XLogP2.88
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-ethoxy-6-methylpyrimidin-2-amine
CID 112636601
2-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxyacetonitrile
CID 571685
4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 107793279
6-ethoxy-2-N-(4-fluoro-3-methylphenyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80825210
4-N-(4-fluoro-3-methylphenyl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 80824530
N-(4-chlorophenyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 14327548
N-(4-fluoro-3-methylphenyl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80919313
N-(3-fluorophenyl)-4-methyl-6-phenylmethoxypyrimidin-2-amine
CID 95922726
5-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-fluorobenzenesulfonamide
CID 15605546
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
4-N-(4-methyl-6-propoxypyrimidin-2-yl)benzene-1,4-diamine
CID 112634854
N-(4-fluoro-3-methylphenyl)-2H-tetrazol-5-amine
CID 164653277

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile?
The IUPAC name of 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile (CID 95922444) is 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile is Cc1cc(OCC#N)nc(Nc2ccc(F)c(C)c2)n1.
What is the InChIKey of 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile?
The InChIKey is UXGGSMKPGQOPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-9-7-11(3-4-12(9)15)18-14-17-10(2)8-13(19-14)20-6-5-16/h3-4,7-8H,6H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile?
2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile has a molecular weight of 272.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-methylanilino)-6-methylpyrimidin-4-yl]oxyacetonitrile is sourced from PubChem (CID 95922444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).