7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one

C14H18ClN3OS — CID 136930268

IUPAC7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one
SMILESCSCCCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C14H18ClN3OS/c1-20-7-3-2-6-16-9-13-17-12-8-10(15)4-5-11(12)14(19)18-13/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18,19)
InChIKeyKXWAPRWFNOSEKO-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.81
Rot. Bonds7

About 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one

7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one (PubChem CID 136930268) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one
PubChem CID136930268
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one
SMILESCSCCCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C14H18ClN3OS/c1-20-7-3-2-6-16-9-13-17-12-8-10(15)4-5-11(12)14(19)18-13/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18,19)
InChIKeyKXWAPRWFNOSEKO-UHFFFAOYSA-N
XLogP2.81
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one (CID 136930268) is 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one is CSCCCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one?
The InChIKey is KXWAPRWFNOSEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-20-7-3-2-6-16-9-13-17-12-8-10(15)4-5-11(12)14(19)18-13/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,17,18,19).
What are the key properties of 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one?
7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one has a molecular weight of 311.84 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136930268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).