N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine

C19H20ClN3S — CID 3631316

IUPACN-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine
SMILESCCCCNc1nc(SCc2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C19H20ClN3S/c1-2-3-11-21-18-16-9-4-5-10-17(16)22-19(23-18)24-13-14-7-6-8-15(20)12-14/h4-10,12H,2-3,11,13H2,1H3,(H,21,22,23)
InChIKeyNKCIWWRMXHZRPJ-UHFFFAOYSA-N
MW357.91 g/mol
LogP5.79
Rot. Bonds7

About N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine

N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine (PubChem CID 3631316) has the molecular formula C19H20ClN3S and a molecular weight of 357.91 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine
PubChem CID3631316
Molecular FormulaC19H20ClN3S
Molecular Weight357.91 g/mol
Exact Mass357.11
IUPAC NameN-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine
SMILESCCCCNc1nc(SCc2cccc(Cl)c2)nc2ccccc12
InChIInChI=1S/C19H20ClN3S/c1-2-3-11-21-18-16-9-4-5-10-17(16)22-19(23-18)24-13-14-7-6-8-15(20)12-14/h4-10,12H,2-3,11,13H2,1H3,(H,21,22,23)
InChIKeyNKCIWWRMXHZRPJ-UHFFFAOYSA-N
XLogP5.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.91
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 3289360
2-ethylsulfanyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine
CID 69220007
2-ethylsulfanyl-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 69241562
2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 3668980
N-benzyl-2-[(3-chlorophenyl)methyl]quinazolin-4-amine
CID 58523909
N-ethyl-2-(2,2,2-trifluoroethylsulfanyl)quinazolin-4-amine
CID 154837193
4-(butylamino)-2-(3-chlorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 141107443
N-[(3-chlorophenyl)methyl]-2-hydrazinylquinazolin-4-amine
CID 80903388
N-[(3,5-dimethoxyphenyl)methyl]-2-ethylsulfanylquinazolin-4-amine
CID 11653306
1-[(3-chlorophenyl)methylsulfanyl]-4-phenylphthalazine
CID 6992145
2-[(3-chlorophenyl)methylsulfanyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-propylpyrimidine-4,6-diamine
CID 20604039
3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 30685662

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine?
The IUPAC name of N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine (CID 3631316) is N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine.
What is the SMILES notation for N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine?
The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine is CCCCNc1nc(SCc2cccc(Cl)c2)nc2ccccc12.
What is the InChIKey of N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine?
The InChIKey is NKCIWWRMXHZRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3S/c1-2-3-11-21-18-16-9-4-5-10-17(16)22-19(23-18)24-13-14-7-6-8-15(20)12-14/h4-10,12H,2-3,11,13H2,1H3,(H,21,22,23).
What are the key properties of N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine?
N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine has a molecular weight of 357.91 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-amine is sourced from PubChem (CID 3631316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).