N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine

C14H18ClN3S — CID 12820920

IUPACN-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine
SMILESCSc1nc(N(C)CCCCCl)nc2ccccc12
InChIInChI=1S/C14H18ClN3S/c1-18(10-6-5-9-15)14-16-12-8-4-3-7-11(12)13(17-14)19-2/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyOPXZNRBGZPSBGZ-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.81
Rot. Bonds6

About N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine

N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine (PubChem CID 12820920) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine
PubChem CID12820920
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC NameN-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine
SMILESCSc1nc(N(C)CCCCCl)nc2ccccc12
InChIInChI=1S/C14H18ClN3S/c1-18(10-6-5-9-15)14-16-12-8-4-3-7-11(12)13(17-14)19-2/h3-4,7-8H,5-6,9-10H2,1-2H3
InChIKeyOPXZNRBGZPSBGZ-UHFFFAOYSA-N
XLogP3.81
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine?
The IUPAC name of N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine (CID 12820920) is N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine.
What is the SMILES notation for N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine?
The canonical SMILES for N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine is CSc1nc(N(C)CCCCCl)nc2ccccc12.
What is the InChIKey of N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine?
The InChIKey is OPXZNRBGZPSBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-18(10-6-5-9-15)14-16-12-8-4-3-7-11(12)13(17-14)19-2/h3-4,7-8H,5-6,9-10H2,1-2H3.
What are the key properties of N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine?
N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine has a molecular weight of 295.84 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-N-methyl-4-methylsulfanylquinazolin-2-amine is sourced from PubChem (CID 12820920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).