ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate

C16H20ClN3O2 — CID 151140102

IUPACethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate
SMILESCCOC(=O)CCCCCc1nc(N)nc2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3O2/c1-2-22-15(21)7-5-3-4-6-13-12-10-11(17)8-9-14(12)20-16(18)19-13/h8-10H,2-7H2,1H3,(H2,18,19,20)
InChIKeyMWAAHGRKCFOHBM-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.53
Rot. Bonds7

About ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate

ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate (PubChem CID 151140102) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate
PubChem CID151140102
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nameethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate
SMILESCCOC(=O)CCCCCc1nc(N)nc2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3O2/c1-2-22-15(21)7-5-3-4-6-13-12-10-11(17)8-9-14(12)20-16(18)19-13/h8-10H,2-7H2,1H3,(H2,18,19,20)
InChIKeyMWAAHGRKCFOHBM-UHFFFAOYSA-N
XLogP3.53
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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ethyl 6-[4-(4-chlorophenyl)quinolin-2-yl]oxyhexanoate
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ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 7-(4-chlorophenoxy)heptanoate
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ethyl 4-(4-chloro-3-fluorophenyl)butanoate
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ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate
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ethyl 5-(2,3,4-trifluorophenyl)pentanoate
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ethyl 5-(3-aminophenyl)pentanoate
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ethyl 6-[5-(4-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]hexanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate?
The IUPAC name of ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate (CID 151140102) is ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate.
What is the SMILES notation for ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate?
The canonical SMILES for ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate is CCOC(=O)CCCCCc1nc(N)nc2ccc(Cl)cc12.
What is the InChIKey of ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate?
The InChIKey is MWAAHGRKCFOHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-2-22-15(21)7-5-3-4-6-13-12-10-11(17)8-9-14(12)20-16(18)19-13/h8-10H,2-7H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate?
ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate has a molecular weight of 321.81 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate is sourced from PubChem (CID 151140102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).