2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid

C12H16ClN3O3 — CID 80758793

IUPAC2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1ncc(Cl)c(NCC2CCCC2C(=O)O)n1
InChIInChI=1S/C12H16ClN3O3/c1-19-12-15-6-9(13)10(16-12)14-5-7-3-2-4-8(7)11(17)18/h6-8H,2-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeySQKWOUUTQHTTSU-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.05
Rot. Bonds5

About 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid

2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 80758793) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID80758793
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESCOc1ncc(Cl)c(NCC2CCCC2C(=O)O)n1
InChIInChI=1S/C12H16ClN3O3/c1-19-12-15-6-9(13)10(16-12)14-5-7-3-2-4-8(7)11(17)18/h6-8H,2-5H2,1H3,(H,17,18)(H,14,15,16)
InChIKeySQKWOUUTQHTTSU-UHFFFAOYSA-N
XLogP2.05
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid (CID 80758793) is 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid is COc1ncc(Cl)c(NCC2CCCC2C(=O)O)n1.
What is the InChIKey of 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is SQKWOUUTQHTTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-19-12-15-6-9(13)10(16-12)14-5-7-3-2-4-8(7)11(17)18/h6-8H,2-5H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid?
2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 80758793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).