4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid

C14H9N5O2 — CID 107791342

IUPAC4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid
SMILESN#Cc1ccc(NCc2ncncc2C(=O)O)cc1C#N
InChIInChI=1S/C14H9N5O2/c15-4-9-1-2-11(3-10(9)5-16)18-7-13-12(14(20)21)6-17-8-19-13/h1-3,6,8,18H,7H2,(H,20,21)
InChIKeyAISFNECBASRXMK-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.53
Rot. Bonds4

About 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid

4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 107791342) has the molecular formula C14H9N5O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid
PubChem CID107791342
Molecular FormulaC14H9N5O2
Molecular Weight279.26 g/mol
Exact Mass279.08
IUPAC Name4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid
SMILESN#Cc1ccc(NCc2ncncc2C(=O)O)cc1C#N
InChIInChI=1S/C14H9N5O2/c15-4-9-1-2-11(3-10(9)5-16)18-7-13-12(14(20)21)6-17-8-19-13/h1-3,6,8,18H,7H2,(H,20,21)
InChIKeyAISFNECBASRXMK-UHFFFAOYSA-N
XLogP1.53
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 103232165
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
CID 107575599
4-[[(4-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240110
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
4-[[(3-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240146
4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103233124
4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103252044
4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 103261267
4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103247624
4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 107528906
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106190742

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid (CID 107791342) is 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid is N#Cc1ccc(NCc2ncncc2C(=O)O)cc1C#N.
What is the InChIKey of 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is AISFNECBASRXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O2/c15-4-9-1-2-11(3-10(9)5-16)18-7-13-12(14(20)21)6-17-8-19-13/h1-3,6,8,18H,7H2,(H,20,21).
What are the key properties of 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid?
4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dicyanoanilino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 107791342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).