methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate

C17H20ClN5O2 — CID 19148424

IUPACmethyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3cccc(Cl)c3)c2N)CC1
InChIInChI=1S/C17H20ClN5O2/c1-25-17(24)11-5-7-23(8-6-11)16-14(19)15(20-10-21-16)22-13-4-2-3-12(18)9-13/h2-4,9-11H,5-8,19H2,1H3,(H,20,21,22)
InChIKeyWLLJIQFLTOWVSJ-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.85
Rot. Bonds4

About methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate

methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 19148424) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID19148424
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Namemethyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3cccc(Cl)c3)c2N)CC1
InChIInChI=1S/C17H20ClN5O2/c1-25-17(24)11-5-7-23(8-6-11)16-14(19)15(20-10-21-16)22-13-4-2-3-12(18)9-13/h2-4,9-11H,5-8,19H2,1H3,(H,20,21,22)
InChIKeyWLLJIQFLTOWVSJ-UHFFFAOYSA-N
XLogP2.85
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[5-amino-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148533
methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19149857
methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148959
methyl 1-[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19149063
methyl 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylate
CID 19149368
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22547552
1-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22532592
methyl 1-[5-amino-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19135716
methyl 1-[5-amino-6-(2,2-diphenylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19146669
1-[5-amino-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19154022
4-N-(3-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22543846

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 19148424) is methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncnc(Nc3cccc(Cl)c3)c2N)CC1.
What is the InChIKey of methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is WLLJIQFLTOWVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-25-17(24)11-5-7-23(8-6-11)16-14(19)15(20-10-21-16)22-13-4-2-3-12(18)9-13/h2-4,9-11H,5-8,19H2,1H3,(H,20,21,22).
What are the key properties of methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19148424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).