methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate

C18H22ClN5O2 — CID 70207493

IUPACmethyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate
SMILESCOC(=O)CNC1CCN(c2cc(Nc3cccc(Cl)c3)ncn2)CC1
InChIInChI=1S/C18H22ClN5O2/c1-26-18(25)11-20-14-5-7-24(8-6-14)17-10-16(21-12-22-17)23-15-4-2-3-13(19)9-15/h2-4,9-10,12,14,20H,5-8,11H2,1H3,(H,21,22,23)
InChIKeyKOHMCFQXKAROEJ-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate

methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate (PubChem CID 70207493) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate
PubChem CID70207493
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Namemethyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate
SMILESCOC(=O)CNC1CCN(c2cc(Nc3cccc(Cl)c3)ncn2)CC1
InChIInChI=1S/C18H22ClN5O2/c1-26-18(25)11-20-14-5-7-24(8-6-14)17-10-16(21-12-22-17)23-15-4-2-3-13(19)9-15/h2-4,9-10,12,14,20H,5-8,11H2,1H3,(H,21,22,23)
InChIKeyKOHMCFQXKAROEJ-UHFFFAOYSA-N
XLogP2.61
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate with MolForge

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Related Compounds

6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)pyrimidin-4-amine
CID 112863144
1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544025
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-fluorophenyl)pyrimidin-4-amine
CID 112863146
N-(3-chlorophenyl)-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53170437
methyl 2-[[1-[6-(3,4-diethylphenyl)-2-pyridinyl]piperidin-4-yl]amino]acetate
CID 123198908
1-[3-[[6-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112864298
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864653
N-(3,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856502
6-(3-chloroanilino)-N-cyclopentylpyrimidine-4-carboxamide
CID 109341488
methyl 3-[[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]benzoate
CID 112862728
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate (CID 70207493) is methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate is COC(=O)CNC1CCN(c2cc(Nc3cccc(Cl)c3)ncn2)CC1.
What is the InChIKey of methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate?
The InChIKey is KOHMCFQXKAROEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-26-18(25)11-20-14-5-7-24(8-6-14)17-10-16(21-12-22-17)23-15-4-2-3-13(19)9-15/h2-4,9-10,12,14,20H,5-8,11H2,1H3,(H,21,22,23).
What are the key properties of methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate?
methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate has a molecular weight of 375.86 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[6-(3-chloroanilino)pyrimidin-4-yl]piperidin-4-yl]amino]acetate is sourced from PubChem (CID 70207493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).