2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride

C14H14Cl2N4OS — CID 135878881

IUPAC2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride
SMILESCc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C14H12N4OS.2ClH/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9;;/h2-7H,1H3,(H3,15,17,18,19);2*1H
InChIKeyPJKVJJYMWOCLIJ-UHFFFAOYSA-N
MW357.27 g/mol
LogP-3.41
Rot. Bonds2

About 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride

2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride (PubChem CID 135878881) has the molecular formula C14H14Cl2N4OS and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride.

Molecular Properties

Compound Name2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride
PubChem CID135878881
Molecular FormulaC14H14Cl2N4OS
Molecular Weight357.27 g/mol
Exact Mass356.03
IUPAC Name2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride
SMILESCc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1.[Cl-].[Cl-].[H+].[H+]
InChIInChI=1S/C14H12N4OS.2ClH/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9;;/h2-7H,1H3,(H3,15,17,18,19);2*1H
InChIKeyPJKVJJYMWOCLIJ-UHFFFAOYSA-N
XLogP-3.41
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 5-3.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride?
The IUPAC name of 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride (CID 135878881) is 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride.
What is the SMILES notation for 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride?
The canonical SMILES for 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride is Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1.[Cl-].[Cl-].[H+].[H+].
What is the InChIKey of 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride?
The InChIKey is PJKVJJYMWOCLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS.2ClH/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9;;/h2-7H,1H3,(H3,15,17,18,19);2*1H.
What are the key properties of 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride?
2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride has a molecular weight of 357.27 g/mol, XLogP of -3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride is sourced from PubChem (CID 135878881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).