4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile

C13H12N4 — CID 91166136

IUPAC4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCNCc1cccc(-c2ncncc2C#N)c1
InChIInChI=1S/C13H12N4/c1-15-7-10-3-2-4-11(5-10)13-12(6-14)8-16-9-17-13/h2-5,8-9,15H,7H2,1H3
InChIKeyPBXWNGCIAJJDNQ-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.73
Rot. Bonds3

About 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile

4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 91166136) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID91166136
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCNCc1cccc(-c2ncncc2C#N)c1
InChIInChI=1S/C13H12N4/c1-15-7-10-3-2-4-11(5-10)13-12(6-14)8-16-9-17-13/h2-5,8-9,15H,7H2,1H3
InChIKeyPBXWNGCIAJJDNQ-UHFFFAOYSA-N
XLogP1.73
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039309
[3-[3-(methylaminomethyl)phenyl]phenyl]methanamine
CID 58788121
4-amino-2-(2-hydroxy-5-methylphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039463
1-[5-(3-ethylphenyl)-3-pyridinyl]-N-methylmethanamine
CID 113469756
1-[3-(3,4-dimethylphenyl)phenyl]-N-methylmethanamine
CID 61034041
N-methyl-1-[3-(3,4,5-trifluorophenyl)phenyl]methanamine
CID 61239496
N-methyl-1-[3-(1-methylimidazol-2-yl)phenyl]methanamine
CID 58113407
4-[[4-(aminomethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 112755989
N-methyl-1-[5-[3-(2-methylpropyl)phenyl]-3-pyridinyl]methanamine
CID 116545401
1-[3-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 22931996
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
1-[2-(3-bromophenyl)pyrimidin-5-yl]-N-methylmethanamine
CID 62755501

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile (CID 91166136) is 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile is CNCc1cccc(-c2ncncc2C#N)c1.
What is the InChIKey of 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is PBXWNGCIAJJDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-15-7-10-3-2-4-11(5-10)13-12(6-14)8-16-9-17-13/h2-5,8-9,15H,7H2,1H3.
What are the key properties of 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 224.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 91166136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).