methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate

C17H19Cl2N5O2 — CID 19149857

IUPACmethyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3ccc(Cl)cc3Cl)c2N)CC1
InChIInChI=1S/C17H19Cl2N5O2/c1-26-17(25)10-4-6-24(7-5-10)16-14(20)15(21-9-22-16)23-13-3-2-11(18)8-12(13)19/h2-3,8-10H,4-7,20H2,1H3,(H,21,22,23)
InChIKeyHQNQIFQQBFJPJM-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.50
Rot. Bonds4

About methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate

methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 19149857) has the molecular formula C17H19Cl2N5O2 and a molecular weight of 396.28 g/mol. Its IUPAC name is methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID19149857
Molecular FormulaC17H19Cl2N5O2
Molecular Weight396.28 g/mol
Exact Mass395.09
IUPAC Namemethyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncnc(Nc3ccc(Cl)cc3Cl)c2N)CC1
InChIInChI=1S/C17H19Cl2N5O2/c1-26-17(25)10-4-6-24(7-5-10)16-14(20)15(21-9-22-16)23-13-3-2-11(18)8-12(13)19/h2-3,8-10H,4-7,20H2,1H3,(H,21,22,23)
InChIKeyHQNQIFQQBFJPJM-UHFFFAOYSA-N
XLogP3.50
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[5-amino-6-(3-chloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148424
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
4-N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138421
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19139127
methyl 1-[5-amino-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148533
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-(2,5-dichlorophenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137305
4-N-(2,4-dichlorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19149844

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 19149857) is methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncnc(Nc3ccc(Cl)cc3Cl)c2N)CC1.
What is the InChIKey of methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is HQNQIFQQBFJPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O2/c1-26-17(25)10-4-6-24(7-5-10)16-14(20)15(21-9-22-16)23-13-3-2-11(18)8-12(13)19/h2-3,8-10H,4-7,20H2,1H3,(H,21,22,23).
What are the key properties of methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 396.28 g/mol, XLogP of 3.50, 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-(2,4-dichloroanilino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19149857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).