2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile

C13H15FN4 — CID 122098141

IUPAC2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile
SMILESCN1CCCN=C1NCc1ccc(C#N)c(F)c1
InChIInChI=1S/C13H15FN4/c1-18-6-2-5-16-13(18)17-9-10-3-4-11(8-15)12(14)7-10/h3-4,7H,2,5-6,9H2,1H3,(H,16,17)
InChIKeyJOMPLRRNWXOFEB-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.48
Rot. Bonds2

About 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile

2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile (PubChem CID 122098141) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile
PubChem CID122098141
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile
SMILESCN1CCCN=C1NCc1ccc(C#N)c(F)c1
InChIInChI=1S/C13H15FN4/c1-18-6-2-5-16-13(18)17-9-10-3-4-11(8-15)12(14)7-10/h3-4,7H,2,5-6,9H2,1H3,(H,16,17)
InChIKeyJOMPLRRNWXOFEB-UHFFFAOYSA-N
XLogP1.48
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970582
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120970093
1-methyl-N-[(4-methyl-3-methylsulfonylphenyl)methyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 122095638
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 122096000
N-[(5-fluoro-6-morpholin-4-yl-3-pyridinyl)methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 122095338
1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine
CID 120969271
N-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 122096128
N-[[4-(2-methoxyethoxymethyl)phenyl]methyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 122096217
1-methyl-N-(naphthalen-2-ylmethyl)-4,5-dihydroimidazol-2-amine;hydrobromide
CID 166193259
2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
CID 163390174
1-methyl-N-(2H-tetrazol-5-ylmethyl)-5,6-dihydro-4H-pyrimidin-2-amine
CID 130884716
3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea
CID 126793743

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile (CID 122098141) is 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile is CN1CCCN=C1NCc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile?
The InChIKey is JOMPLRRNWXOFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4/c1-18-6-2-5-16-13(18)17-9-10-3-4-11(8-15)12(14)7-10/h3-4,7H,2,5-6,9H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile?
2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile has a molecular weight of 246.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 122098141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).