3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine

C12H16N2O2 — CID 70300350

IUPAC3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine
SMILESC1=CNCNC1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2.C4H8N2/c1-6-3-2-4-7(5-6)8(9)10;1-2-5-4-6-3-1/h2-5H,1H3,(H,9,10);1-2,5-6H,3-4H2
InChIKeyPJWDMBBYFKTBJG-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.34
Rot. Bonds1

About 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine

3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine (PubChem CID 70300350) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine
PubChem CID70300350
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine
SMILESC1=CNCNC1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2.C4H8N2/c1-6-3-2-4-7(5-6)8(9)10;1-2-5-4-6-3-1/h2-5H,1H3,(H,9,10);1-2,5-6H,3-4H2
InChIKeyPJWDMBBYFKTBJG-UHFFFAOYSA-N
XLogP1.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine 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

3-methylbenzoic acid
CID 7418
3-methylbenzoic acid;1-methylpiperazine
CID 174580798
3-methylbenzoic acid;nitrous acid
CID 175097452
benzene-1,3-diol;3-methylbenzoic acid
CID 174723405
3-methylbenzoic acid;3-methylideneoxiran-2-one
CID 174975521
bis(3-methylphenyl)methanone
CID 17848
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 144771150
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
N-(azetidin-3-yl)-3-methylbenzamide
CID 66186058
(3-methylbenzoyl)azanium
CID 153183849

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine (CID 70300350) is 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine is C1=CNCNC1.Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine?
The InChIKey is PJWDMBBYFKTBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C4H8N2/c1-6-3-2-4-7(5-6)8(9)10;1-2-5-4-6-3-1/h2-5H,1H3,(H,9,10);1-2,5-6H,3-4H2.
What are the key properties of 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine?
3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine has a molecular weight of 220.27 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzoic acid;1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 70300350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).