2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile

C12H9FN4O — CID 107545386

IUPAC2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile
SMILESCOc1cc(Nc2nccc(C#N)n2)ccc1F
InChIInChI=1S/C12H9FN4O/c1-18-11-6-8(2-3-10(11)13)16-12-15-5-4-9(7-14)17-12/h2-6H,1H3,(H,15,16,17)
InChIKeyISACSVDYDJIVHK-UHFFFAOYSA-N
MW244.23 g/mol
LogP2.24
Rot. Bonds3

About 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile

2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile (PubChem CID 107545386) has the molecular formula C12H9FN4O and a molecular weight of 244.23 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile
PubChem CID107545386
Molecular FormulaC12H9FN4O
Molecular Weight244.23 g/mol
Exact Mass244.08
IUPAC Name2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile
SMILESCOc1cc(Nc2nccc(C#N)n2)ccc1F
InChIInChI=1S/C12H9FN4O/c1-18-11-6-8(2-3-10(11)13)16-12-15-5-4-9(7-14)17-12/h2-6H,1H3,(H,15,16,17)
InChIKeyISACSVDYDJIVHK-UHFFFAOYSA-N
XLogP2.24
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile
CID 107544716
2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbonitrile
CID 107543559
4-(3-fluoro-4-methoxyanilino)pyridine-2-carbonitrile
CID 62927039
2-N-(4-fluoro-3-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 91334398
2-anilinopyrimidine-4-carbonitrile
CID 19392543
2-(4-fluoro-3-methoxyanilino)-6-methylpyridine-3-carbonitrile
CID 114839862
N-(4-fluoro-3-methoxyphenyl)-4,6-dihydrazinylpyrimidin-2-amine
CID 139976084
N-(4-fluoro-3-methoxyphenyl)-4-hydrazinyl-6-methoxy-1,3,5-triazin-2-amine
CID 114841199
2-[(2,5-difluorophenyl)methylamino]pyrimidine-4-carbonitrile
CID 107544538
2-(3-butan-2-yloxyanilino)pyrimidine-4-carbonitrile
CID 107544315
2-N-ethyl-4-N-(4-fluoro-3-methoxyphenyl)pyridine-2,4-diamine
CID 114841089
2-(4-butylanilino)pyrimidine-4-carbonitrile
CID 107543659

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile (CID 107545386) is 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile is COc1cc(Nc2nccc(C#N)n2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile?
The InChIKey is ISACSVDYDJIVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O/c1-18-11-6-8(2-3-10(11)13)16-12-15-5-4-9(7-14)17-12/h2-6H,1H3,(H,15,16,17).
What are the key properties of 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile?
2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile has a molecular weight of 244.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyanilino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107545386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).