3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid

C19H23N3O2 — CID 110120266

IUPAC3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)cc(C2CCN(C(C)C)C2)n1
InChIInChI=1S/C19H23N3O2/c1-12(2)22-8-7-16(11-22)18-10-17(20-13(3)21-18)14-5-4-6-15(9-14)19(23)24/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,23,24)
InChIKeyQGBLVVZTCINCII-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.35
Rot. Bonds4

About 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid

3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 110120266) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID110120266
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)cc(C2CCN(C(C)C)C2)n1
InChIInChI=1S/C19H23N3O2/c1-12(2)22-8-7-16(11-22)18-10-17(20-13(3)21-18)14-5-4-6-15(9-14)19(23)24/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,23,24)
InChIKeyQGBLVVZTCINCII-UHFFFAOYSA-N
XLogP3.35
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647107
3-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440659
4-((5-Allyl-6-methyl-2-phenylpyrimidin-4-yl)amino)benzoic acid
CID 826384
4-(6-Methyl-2-phenyl-5-propylpyrimidin-4-ylamino)benzoic acid
CID 54579989
4-(5-Isopropyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54580991
4-(5-Ethyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54585882
4-(5-Allyl-6-methyl-2-p-tolylpyrimidin-4-ylamino)benzoic acid
CID 54586991
4-(5-Allyl-6-methyl-2-m-tolylpyrimidin-4-ylamino)benzoic acid
CID 54586992
US10946019, Example 3
CID 129051973
3-(Pyrimidin-2-yl)benzoic acid
CID 22317373

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid (CID 110120266) is 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid is Cc1nc(-c2cccc(C(=O)O)c2)cc(C2CCN(C(C)C)C2)n1.
What is the InChIKey of 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is QGBLVVZTCINCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-12(2)22-8-7-16(11-22)18-10-17(20-13(3)21-18)14-5-4-6-15(9-14)19(23)24/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid?
3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 110120266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).