methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate

C21H20Cl2N4O2 — CID 134210579

IUPACmethyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc(N)nc3cccc(-c4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C21H20Cl2N4O2/c1-29-20(28)13-4-3-9-27(11-13)19-18-14(12-7-8-15(22)16(23)10-12)5-2-6-17(18)25-21(24)26-19/h2,5-8,10,13H,3-4,9,11H2,1H3,(H2,24,25,26)
InChIKeyLIHSRSROTZPYLN-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.58
Rot. Bonds3

About methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate

methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate (PubChem CID 134210579) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate
PubChem CID134210579
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Namemethyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2nc(N)nc3cccc(-c4ccc(Cl)c(Cl)c4)c23)C1
InChIInChI=1S/C21H20Cl2N4O2/c1-29-20(28)13-4-3-9-27(11-13)19-18-14(12-7-8-15(22)16(23)10-12)5-2-6-17(18)25-21(24)26-19/h2,5-8,10,13H,3-4,9,11H2,1H3,(H2,24,25,26)
InChIKeyLIHSRSROTZPYLN-UHFFFAOYSA-N
XLogP4.58
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxamide
CID 134210536
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]-N-methylsulfanylpiperidine-3-carboxamide
CID 134220274
(Z)-2-[1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidin-3-yl]-2-hydrazinylethenamine
CID 142278475
methyl (3S)-1-(3-methylquinoxalin-2-yl)piperidine-3-carboxylate
CID 133326631
methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 134210589
1-[5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidin-3-ol
CID 134211393
1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220226
(3R)-1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220358
(3S)-1-[5-(4-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220216
1-(5-naphthalen-2-ylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134210616
1-[5-(3,4-dichlorophenyl)-7-methylquinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220246
methyl 1-(2-methylquinolin-4-yl)piperidine-3-carboxylate
CID 115538397

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate (CID 134210579) is methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate is COC(=O)C1CCCN(c2nc(N)nc3cccc(-c4ccc(Cl)c(Cl)c4)c23)C1.
What is the InChIKey of methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate?
The InChIKey is LIHSRSROTZPYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-29-20(28)13-4-3-9-27(11-13)19-18-14(12-7-8-15(22)16(23)10-12)5-2-6-17(18)25-21(24)26-19/h2,5-8,10,13H,3-4,9,11H2,1H3,(H2,24,25,26).
What are the key properties of methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate?
methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate has a molecular weight of 431.32 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 134210579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).