4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid

C20H19N3O3 — CID 53215102

IUPAC4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1ccccc1OCc1ncc(C(=O)O)c(NCc2ccccc2)n1
InChIInChI=1S/C20H19N3O3/c1-14-7-5-6-10-17(14)26-13-18-21-12-16(20(24)25)19(23-18)22-11-15-8-3-2-4-9-15/h2-10,12H,11,13H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyQITWCWYVNIKRED-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.67
Rot. Bonds7

About 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid

4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 53215102) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID53215102
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1ccccc1OCc1ncc(C(=O)O)c(NCc2ccccc2)n1
InChIInChI=1S/C20H19N3O3/c1-14-7-5-6-10-17(14)26-13-18-21-12-16(20(24)25)19(23-18)22-11-15-8-3-2-4-9-15/h2-10,12H,11,13H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyQITWCWYVNIKRED-UHFFFAOYSA-N
XLogP3.67
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzylamino)-2-phenylpyrimidine-5-carboxylic acid
CID 20562052
4-(benzylamino)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 53215114
2-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 117258087
2-ethoxy-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 178100025
2-[(2,3-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 82168712
N-benzyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8634955
2-(phenoxymethyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62716397
6-(benzylamino)-5-chloro-2-methylpyridine-3-carboxylic acid
CID 130565238
2-butoxy-4-[[4-(dimethylamino)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 178100026
5-amino-2-(benzylamino)pyridine-3-carboxylic acid
CID 82477976
4-(benzylamino)-N-hydroxy-2-pentylpyrimidine-5-carbothioamide
CID 159240241
2-(benzylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876068

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid (CID 53215102) is 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid is Cc1ccccc1OCc1ncc(C(=O)O)c(NCc2ccccc2)n1.
What is the InChIKey of 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is QITWCWYVNIKRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-7-5-6-10-17(14)26-13-18-21-12-16(20(24)25)19(23-18)22-11-15-8-3-2-4-9-15/h2-10,12H,11,13H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid?
4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[(2-methylphenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53215102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).