methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate

C18H19Cl2N3O2 — CID 90000811

IUPACmethyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(c2ccnc(Cl)n2)C2CCCC2)ccc1Cl
InChIInChI=1S/C18H19Cl2N3O2/c1-25-17(24)13-10-12(6-7-14(13)19)22-16(11-4-2-3-5-11)15-8-9-21-18(20)23-15/h6-11,16,22H,2-5H2,1H3
InChIKeyMCBFFQQIRHTTIZ-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.91
Rot. Bonds5

About methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate

methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate (PubChem CID 90000811) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate
PubChem CID90000811
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Namemethyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(c2ccnc(Cl)n2)C2CCCC2)ccc1Cl
InChIInChI=1S/C18H19Cl2N3O2/c1-25-17(24)13-10-12(6-7-14(13)19)22-16(11-4-2-3-5-11)15-8-9-21-18(20)23-15/h6-11,16,22H,2-5H2,1H3
InChIKeyMCBFFQQIRHTTIZ-UHFFFAOYSA-N
XLogP4.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate 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

methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
methyl 2-chloro-5-(cyclopentylsulfamoylamino)benzoate
CID 110626545
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993310
[(2-chloropyrimidin-4-yl)-piperidin-4-ylmethyl]carbamic acid
CID 22052475
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
CID 43672639
methyl 2-chloro-5-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 37230634
methyl 2-chloro-5-(piperidin-2-ylmethylamino)benzoate
CID 106633173
methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 118788746
methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
CID 43778955
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate (CID 90000811) is methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate is COC(=O)c1cc(NC(c2ccnc(Cl)n2)C2CCCC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate?
The InChIKey is MCBFFQQIRHTTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-25-17(24)13-10-12(6-7-14(13)19)22-16(11-4-2-3-5-11)15-8-9-21-18(20)23-15/h6-11,16,22H,2-5H2,1H3.
What are the key properties of methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate?
methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate has a molecular weight of 380.28 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(2-chloropyrimidin-4-yl)-cyclopentylmethyl]amino]benzoate is sourced from PubChem (CID 90000811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).