3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid

C17H17Cl2N3O3 — CID 118210830

IUPAC3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid
SMILESCOc1cnc(N2CCCC2Cc2c(C(=O)O)ccc(Cl)c2Cl)nc1
InChIInChI=1S/C17H17Cl2N3O3/c1-25-11-8-20-17(21-9-11)22-6-2-3-10(22)7-13-12(16(23)24)4-5-14(18)15(13)19/h4-5,8-10H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyTVBFYXNNWLIEJQ-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.70
Rot. Bonds5

About 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid

3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid (PubChem CID 118210830) has the molecular formula C17H17Cl2N3O3 and a molecular weight of 382.25 g/mol. Its IUPAC name is 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid
PubChem CID118210830
Molecular FormulaC17H17Cl2N3O3
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid
SMILESCOc1cnc(N2CCCC2Cc2c(C(=O)O)ccc(Cl)c2Cl)nc1
InChIInChI=1S/C17H17Cl2N3O3/c1-25-11-8-20-17(21-9-11)22-6-2-3-10(22)7-13-12(16(23)24)4-5-14(18)15(13)19/h4-5,8-10H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyTVBFYXNNWLIEJQ-UHFFFAOYSA-N
XLogP3.70
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid
CID 123719311
2-[1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-yl]acetic acid
CID 115354718
4-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-phenylethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 110161731
[(2S)-1-(5-methoxy-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 139294140
2-[1-[(2,3,6-trichlorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 82183336
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid
CID 81305180
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(propoxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 156767819
2-[1-[5-(2-methylpropyl)pyrimidin-2-yl]pyrrolidin-2-yl]acetic acid
CID 116976841
2-[1-(5-ethoxycarbonyl-4-methylpyrimidin-2-yl)pyrrolidin-2-yl]acetic acid
CID 83180688
3-methoxypyridine;N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 54177761
deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate
CID 22827886
N-(2,5-dichlorophenyl)-2-(2-ethylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109264300

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid?
The IUPAC name of 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid (CID 118210830) is 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid is COc1cnc(N2CCCC2Cc2c(C(=O)O)ccc(Cl)c2Cl)nc1.
What is the InChIKey of 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid?
The InChIKey is TVBFYXNNWLIEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3/c1-25-11-8-20-17(21-9-11)22-6-2-3-10(22)7-13-12(16(23)24)4-5-14(18)15(13)19/h4-5,8-10H,2-3,6-7H2,1H3,(H,23,24).
What are the key properties of 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid?
3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid has a molecular weight of 382.25 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-[[1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 118210830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).