2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride

C14H14Cl2N4OS — CID 162640477

IUPAC2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride
SMILESCl.Cl.[2H]c1nc([2H])c([2H])c(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)c1[2H]
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/i4D,5D,6D,7D;;
InChIKeyPJKVJJYMWOCLIJ-VEIJUDMSSA-N
MW361.29 g/mol
LogP3.20
Rot. Bonds2

About 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride

2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride (PubChem CID 162640477) has the molecular formula C14H14Cl2N4OS and a molecular weight of 361.29 g/mol. Its IUPAC name is 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride
PubChem CID162640477
Molecular FormulaC14H14Cl2N4OS
Molecular Weight361.29 g/mol
Exact Mass360.05
IUPAC Name2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride
SMILESCl.Cl.[2H]c1nc([2H])c([2H])c(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)c1[2H]
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/i4D,5D,6D,7D;;
InChIKeyPJKVJJYMWOCLIJ-VEIJUDMSSA-N
XLogP3.20
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nolatrexed
CID 135400184
Nolatrexed Dihydrochloride
CID 135409535
2,6-Dimethyl-5-(pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
CID 135453938
8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
CID 155818515
2,6-Dimethyl-5-(2-methyl-pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
CID 135410337
2-[(2-pyridinylthio)methyl]-1H-quinazolin-4-one
CID 135460545
2-Methyl-5-(pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
CID 135492362
5-(2-Dimethylamino-pyridin-4-ylsulfanyl)-2,6-dimethyl-3H-quinazolin-4-one
CID 135433918
2-Amino-5-(2-dimethylamino-pyridin-4-ylsulfanyl)-6-methyl-3H-quinazolin-4-one
CID 135464152
2,6-Dimethyl-5-(2-trifluoromethyl-pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
CID 135464205
2,6-Dimethyl-5-(pyridin-3-ylsulfanyl)-3H-quinazolin-4-one
CID 135474272
2-Amino-6-methyl-5-(pyridazin-4-ylsulfanyl)-3H-quinazolin-4-one
CID 135492393

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride?
The IUPAC name of 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride (CID 162640477) is 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride.
What is the SMILES notation for 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride?
The canonical SMILES for 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride is Cl.Cl.[2H]c1nc([2H])c([2H])c(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)c1[2H].
What is the InChIKey of 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride?
The InChIKey is PJKVJJYMWOCLIJ-VEIJUDMSSA-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/i4D,5D,6D,7D;;.
What are the key properties of 2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride?
2-amino-6-methyl-5-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride has a molecular weight of 361.29 g/mol, XLogP of 3.20, 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-[(2,3,5,6-tetradeuterio-4-pyridinyl)sulfanyl]-3H-quinazolin-4-one;dihydrochloride is sourced from PubChem (CID 162640477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).