4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid

C17H19N3O3 — CID 100802415

IUPAC4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid
SMILESCc1cc(N2CCCC2)nc(COc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H19N3O3/c1-12-10-16(20-8-2-3-9-20)19-15(18-12)11-23-14-6-4-13(5-7-14)17(21)22/h4-7,10H,2-3,8-9,11H2,1H3,(H,21,22)
InChIKeyUJKWBCGYXKMRLE-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.66
Rot. Bonds5

About 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid

4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid (PubChem CID 100802415) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid
PubChem CID100802415
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid
SMILESCc1cc(N2CCCC2)nc(COc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H19N3O3/c1-12-10-16(20-8-2-3-9-20)19-15(18-12)11-23-14-6-4-13(5-7-14)17(21)22/h4-7,10H,2-3,8-9,11H2,1H3,(H,21,22)
InChIKeyUJKWBCGYXKMRLE-UHFFFAOYSA-N
XLogP2.66
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(6-methyl-4-pyrrolidin-1-yl-2-pyridinyl)methoxy]phenyl]ethanone
CID 139835648
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]naphthalene-2-carboxamide
CID 122318067
4-bromo-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318023
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122317863
4-cyano-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318242
4-ethoxy-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 71807436
[4-(azetidin-1-yl)-6-methylpyrimidin-2-yl]methanol
CID 130978683
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122333341
3-fluoro-4-methoxy-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122317873
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-1-phenylethanone
CID 865548
1-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]propan-1-one
CID 99976883

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid?
The IUPAC name of 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid (CID 100802415) is 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid?
The canonical SMILES for 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid is Cc1cc(N2CCCC2)nc(COc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid?
The InChIKey is UJKWBCGYXKMRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-10-16(20-8-2-3-9-20)19-15(18-12)11-23-14-6-4-13(5-7-14)17(21)22/h4-7,10H,2-3,8-9,11H2,1H3,(H,21,22).
What are the key properties of 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid?
4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 100802415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).