methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

C18H22ClN5O2 — CID 112858153

IUPACmethyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCN1CCN(c2cc(Nc3cc(C(=O)OC)ccc3Cl)ncn2)CC1
InChIInChI=1S/C18H22ClN5O2/c1-3-23-6-8-24(9-7-23)17-11-16(20-12-21-17)22-15-10-13(18(25)26-2)4-5-14(15)19/h4-5,10-12H,3,6-9H2,1-2H3,(H,20,21,22)
InChIKeyUWVPEZGNUKCAFQ-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.80
Rot. Bonds5

About methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate

methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (PubChem CID 112858153) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
PubChem CID112858153
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Namemethyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
SMILESCCN1CCN(c2cc(Nc3cc(C(=O)OC)ccc3Cl)ncn2)CC1
InChIInChI=1S/C18H22ClN5O2/c1-3-23-6-8-24(9-7-23)17-11-16(20-12-21-17)22-15-10-13(18(25)26-2)4-5-14(15)19/h4-5,10-12H,3,6-9H2,1-2H3,(H,20,21,22)
InChIKeyUWVPEZGNUKCAFQ-UHFFFAOYSA-N
XLogP2.80
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175
methyl 4-chloro-3-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866870
methyl 4-chloro-3-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860294
6-(4-ethylpiperazin-1-yl)-N-(2-fluorophenyl)pyrimidin-4-amine
CID 112858117
methyl 3-[[6-[butyl(methyl)amino]pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 112864253
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109342274
methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354582
N-(2,6-diethylphenyl)-6-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112858113
methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112857139
methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354365
methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888629

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate (CID 112858153) is methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is CCN1CCN(c2cc(Nc3cc(C(=O)OC)ccc3Cl)ncn2)CC1.
What is the InChIKey of methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is UWVPEZGNUKCAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-3-23-6-8-24(9-7-23)17-11-16(20-12-21-17)22-15-10-13(18(25)26-2)4-5-14(15)19/h4-5,10-12H,3,6-9H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate?
methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 375.86 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112858153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).