6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one

C16H20ClN3O — CID 135407746

IUPAC6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one
SMILESC[C@H](Nc1nc2ccc(Cl)cc2c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C16H20ClN3O/c1-10(11-5-3-2-4-6-11)18-16-19-14-8-7-12(17)9-13(14)15(21)20-16/h7-11H,2-6H2,1H3,(H2,18,19,20,21)/t10-/m0/s1
InChIKeyPBJOTCQEPQWJLD-JTQLQIEISA-N
MW305.81 g/mol
LogP3.96
Rot. Bonds3

About 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one

6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one (PubChem CID 135407746) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one
PubChem CID135407746
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one
SMILESC[C@H](Nc1nc2ccc(Cl)cc2c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C16H20ClN3O/c1-10(11-5-3-2-4-6-11)18-16-19-14-8-7-12(17)9-13(14)15(21)20-16/h7-11H,2-6H2,1H3,(H2,18,19,20,21)/t10-/m0/s1
InChIKeyPBJOTCQEPQWJLD-JTQLQIEISA-N
XLogP3.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one (CID 135407746) is 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one is C[C@H](Nc1nc2ccc(Cl)cc2c(=O)[nH]1)C1CCCCC1.
What is the InChIKey of 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one?
The InChIKey is PBJOTCQEPQWJLD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-10(11-5-3-2-4-6-11)18-16-19-14-8-7-12(17)9-13(14)15(21)20-16/h7-11H,2-6H2,1H3,(H2,18,19,20,21)/t10-/m0/s1.
What are the key properties of 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one?
6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one has a molecular weight of 305.81 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 135407746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).