4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid

C14H12N4O2 — CID 103240146

IUPAC4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESN#Cc1cccc(CNCc2ncncc2C(=O)O)c1
InChIInChI=1S/C14H12N4O2/c15-5-10-2-1-3-11(4-10)6-16-8-13-12(14(19)20)7-17-9-18-13/h1-4,7,9,16H,6,8H2,(H,19,20)
InChIKeyJDIXOQWQMPFXAZ-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.34
Rot. Bonds5

About 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid

4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103240146) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103240146
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESN#Cc1cccc(CNCc2ncncc2C(=O)O)c1
InChIInChI=1S/C14H12N4O2/c15-5-10-2-1-3-11(4-10)6-16-8-13-12(14(19)20)7-17-9-18-13/h1-4,7,9,16H,6,8H2,(H,19,20)
InChIKeyJDIXOQWQMPFXAZ-UHFFFAOYSA-N
XLogP1.34
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240110
4-[[(3-methoxyphenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103239885
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
4-[(3-cyano-N-methylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974357
4-[[(6-methyl-3-pyridinyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103250555
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
2-[(3-cyanophenyl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382240
4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid
CID 107791342
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid (CID 103240146) is 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid is N#Cc1cccc(CNCc2ncncc2C(=O)O)c1.
What is the InChIKey of 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is JDIXOQWQMPFXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-5-10-2-1-3-11(4-10)6-16-8-13-12(14(19)20)7-17-9-18-13/h1-4,7,9,16H,6,8H2,(H,19,20).
What are the key properties of 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103240146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).