6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

C17H23ClN2O — CID 106828629

IUPAC6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Cl)C3(C)CCCCC3)ccc2NC1=O
InChIInChI=1S/C17H23ClN2O/c1-17(8-4-3-5-9-17)15(18)12-6-7-14-13(10-12)11-20(2)16(21)19-14/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,19,21)
InChIKeyJZSLBBMHWGNHKU-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.91
Rot. Bonds2

About 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one

6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 106828629) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID106828629
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(Cl)C3(C)CCCCC3)ccc2NC1=O
InChIInChI=1S/C17H23ClN2O/c1-17(8-4-3-5-9-17)15(18)12-6-7-14-13(10-12)11-20(2)16(21)19-14/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,19,21)
InChIKeyJZSLBBMHWGNHKU-UHFFFAOYSA-N
XLogP4.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one (CID 106828629) is 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(Cl)C3(C)CCCCC3)ccc2NC1=O.
What is the InChIKey of 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is JZSLBBMHWGNHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-17(8-4-3-5-9-17)15(18)12-6-7-14-13(10-12)11-20(2)16(21)19-14/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,19,21).
What are the key properties of 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one?
6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 306.84 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 106828629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).