3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one

C14H11ClN4OS — CID 53366653

IUPAC3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
SMILESNn1c(SCc2ccncc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C14H11ClN4OS/c15-10-1-2-11-12(7-10)18-14(19(16)13(11)20)21-8-9-3-5-17-6-4-9/h1-7H,8,16H2
InChIKeyGYIWXJJNZUFZHE-UHFFFAOYSA-N
MW318.79 g/mol
LogP2.45
Rot. Bonds3

About 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one

3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 53366653) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
PubChem CID53366653
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
SMILESNn1c(SCc2ccncc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C14H11ClN4OS/c15-10-1-2-11-12(7-10)18-14(19(16)13(11)20)21-8-9-3-5-17-6-4-9/h1-7H,8,16H2
InChIKeyGYIWXJJNZUFZHE-UHFFFAOYSA-N
XLogP2.45
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-7-chloro-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490303
3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490307
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308
3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490278
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636
3-amino-6-bromo-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490241
3-amino-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 53366599
7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 35191278
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490290
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
3-amino-2-benzyl-7-chloroquinazolin-4-one
CID 6488202

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one (CID 53366653) is 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one is Nn1c(SCc2ccncc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is GYIWXJJNZUFZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c15-10-1-2-11-12(7-10)18-14(19(16)13(11)20)21-8-9-3-5-17-6-4-9/h1-7H,8,16H2.
What are the key properties of 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one?
3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 318.79 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 53366653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).