2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid

C14H12ClN3O3 — CID 103997491

IUPAC2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOc1ncc(Cl)c(N2Cc3ccc(C(=O)O)cc3C2)n1
InChIInChI=1S/C14H12ClN3O3/c1-21-14-16-5-11(15)12(17-14)18-6-9-3-2-8(13(19)20)4-10(9)7-18/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyKXFUDXDRXQKMEM-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.36
Rot. Bonds3

About 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid

2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997491) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997491
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCOc1ncc(Cl)c(N2Cc3ccc(C(=O)O)cc3C2)n1
InChIInChI=1S/C14H12ClN3O3/c1-21-14-16-5-11(15)12(17-14)18-6-9-3-2-8(13(19)20)4-10(9)7-18/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyKXFUDXDRXQKMEM-UHFFFAOYSA-N
XLogP2.36
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid 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

1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 80758601
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxamide
CID 133366062
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-ol
CID 80711574
3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid
CID 80757990
1-(5-chloro-2-methoxypyrimidin-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 80758705
[4-(5-chloro-2-methoxypyrimidin-4-yl)piperazin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 97324806
[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]methanol
CID 80710491
1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol
CID 107407533
2-[1-(5-chloro-2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanamine
CID 80753257
acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 143413817
1-(5-chloro-2-methoxypyrimidin-4-yl)-3-propylazetidin-3-ol
CID 80753167
2-(3-methyl-4-pyridinyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363510

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103997491) is 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid is COc1ncc(Cl)c(N2Cc3ccc(C(=O)O)cc3C2)n1.
What is the InChIKey of 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is KXFUDXDRXQKMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-21-14-16-5-11(15)12(17-14)18-6-9-3-2-8(13(19)20)4-10(9)7-18/h2-5H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 305.72 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxypyrimidin-4-yl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).