ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate

C17H18Cl2N2O2 — CID 18796645

IUPACethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2nc(Cl)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C17H18Cl2N2O2/c1-2-23-17(22)11-5-3-10(4-6-11)16-20-14-8-7-12(18)9-13(14)15(19)21-16/h7-11H,2-6H2,1H3
InChIKeyYBWFLTPGCKIUQV-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.77
Rot. Bonds3

About ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate

ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate (PubChem CID 18796645) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate
PubChem CID18796645
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Nameethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2nc(Cl)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C17H18Cl2N2O2/c1-2-23-17(22)11-5-3-10(4-6-11)16-20-14-8-7-12(18)9-13(14)15(19)21-16/h7-11H,2-6H2,1H3
InChIKeyYBWFLTPGCKIUQV-UHFFFAOYSA-N
XLogP4.77
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate (CID 18796645) is ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2nc(Cl)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate?
The InChIKey is YBWFLTPGCKIUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2/c1-2-23-17(22)11-5-3-10(4-6-11)16-20-14-8-7-12(18)9-13(14)15(19)21-16/h7-11H,2-6H2,1H3.
What are the key properties of ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate?
ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate has a molecular weight of 353.25 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,6-dichloroquinazolin-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18796645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).