3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride

C14H17Cl2N3O — CID 154910405

IUPAC3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride
SMILESCl.NC1CCC(n2cnc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C14H16ClN3O.ClH/c15-11-2-1-3-12-13(11)14(19)18(8-17-12)10-6-4-9(16)5-7-10;/h1-3,8-10H,4-7,16H2;1H
InChIKeyZDXULPDAIXATGN-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.91
Rot. Bonds1

About 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride

3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride (PubChem CID 154910405) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride
PubChem CID154910405
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride
SMILESCl.NC1CCC(n2cnc3cccc(Cl)c3c2=O)CC1
InChIInChI=1S/C14H16ClN3O.ClH/c15-11-2-1-3-12-13(11)14(19)18(8-17-12)10-6-4-9(16)5-7-10;/h1-3,8-10H,4-7,16H2;1H
InChIKeyZDXULPDAIXATGN-UHFFFAOYSA-N
XLogP2.91
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride?
The IUPAC name of 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride (CID 154910405) is 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride.
What is the SMILES notation for 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride?
The canonical SMILES for 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride is Cl.NC1CCC(n2cnc3cccc(Cl)c3c2=O)CC1.
What is the InChIKey of 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride?
The InChIKey is ZDXULPDAIXATGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O.ClH/c15-11-2-1-3-12-13(11)14(19)18(8-17-12)10-6-4-9(16)5-7-10;/h1-3,8-10H,4-7,16H2;1H.
What are the key properties of 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride?
3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride has a molecular weight of 314.22 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminocyclohexyl)-5-chloroquinazolin-4-one;hydrochloride is sourced from PubChem (CID 154910405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).