methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate

C18H21ClN4O2 — CID 112885194

IUPACmethyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(N3CCC(C)CC3)n2)c1
InChIInChI=1S/C18H21ClN4O2/c1-12-6-9-23(10-7-12)16-5-8-20-18(22-16)21-15-11-13(17(24)25-2)3-4-14(15)19/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,20,21,22)
InChIKeyWMZVUIFBLQQEBU-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.90
Rot. Bonds4

About methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate

methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 112885194) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID112885194
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Namemethyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2nccc(N3CCC(C)CC3)n2)c1
InChIInChI=1S/C18H21ClN4O2/c1-12-6-9-23(10-7-12)16-5-8-20-18(22-16)21-15-11-13(17(24)25-2)3-4-14(15)19/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,20,21,22)
InChIKeyWMZVUIFBLQQEBU-UHFFFAOYSA-N
XLogP3.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[4-(4-formylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112888629
methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109342274
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
CID 112926627
1-[2-(2-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194000
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021
methyl 4-chloro-3-[[6-(4-methylpiperidine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109183373
methyl 4-chloro-3-[[4-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112881876
methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112876594
methyl 4-[[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112910811
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
methyl 4-chloro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112906033

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate (CID 112885194) is methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2nccc(N3CCC(C)CC3)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is WMZVUIFBLQQEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-6-9-23(10-7-12)16-5-8-20-18(22-16)21-15-11-13(17(24)25-2)3-4-14(15)19/h3-5,8,11-12H,6-7,9-10H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 360.85 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112885194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).