4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid

C18H15N3O2 — CID 59154234

IUPAC4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C18H15N3O2/c1-12-4-5-13(18(22)23)9-15(12)10-17-20-8-6-16(21-17)14-3-2-7-19-11-14/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyPVRDMVSOMCSFJE-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.14
Rot. Bonds4

About 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid

4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid (PubChem CID 59154234) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
PubChem CID59154234
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C18H15N3O2/c1-12-4-5-13(18(22)23)9-15(12)10-17-20-8-6-16(21-17)14-3-2-7-19-11-14/h2-9,11H,10H2,1H3,(H,22,23)
InChIKeyPVRDMVSOMCSFJE-UHFFFAOYSA-N
XLogP3.14
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine
CID 58408362
4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid
CID 99942334
1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one
CID 149049477
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 59154230
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 157193040
2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone
CID 147397597
5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile
CID 159281480
4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 149318625
3-chloro-4-methyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione
CID 162093101
1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 152860576
3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one
CID 157428636
[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 157474146

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid (CID 59154234) is 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid is Cc1ccc(C(=O)O)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid?
The InChIKey is PVRDMVSOMCSFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-12-4-5-13(18(22)23)9-15(12)10-17-20-8-6-16(21-17)14-3-2-7-19-11-14/h2-9,11H,10H2,1H3,(H,22,23).
What are the key properties of 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid?
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid has a molecular weight of 305.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 59154234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).