2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one

C22H19N7O2S — CID 60585771

IUPAC2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCc3cc(=O)n4[nH]c(N)nc4n3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C22H19N7O2S/c1-12-6-5-9-17(13(12)2)28-19(31)15-7-3-4-8-16(15)25-22(28)32-11-14-10-18(30)29-21(24-14)26-20(23)27-29/h3-10H,11H2,1-2H3,(H3,23,24,26,27)
InChIKeyOOLHDSDOOLTDIV-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.61
Rot. Bonds4

About 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one

2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one (PubChem CID 60585771) has the molecular formula C22H19N7O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
PubChem CID60585771
Molecular FormulaC22H19N7O2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC Name2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCc3cc(=O)n4[nH]c(N)nc4n3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C22H19N7O2S/c1-12-6-5-9-17(13(12)2)28-19(31)15-7-3-4-8-16(15)25-22(28)32-11-14-10-18(30)29-21(24-14)26-20(23)27-29/h3-10H,11H2,1-2H3,(H3,23,24,26,27)
InChIKeyOOLHDSDOOLTDIV-UHFFFAOYSA-N
XLogP2.61
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 47772460
2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
CID 99800765
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24573268
ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7418989
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 16531370
N-[(2S)-butan-2-yl]-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2693456
7-chloro-3-(2,3-dimethylphenyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 42986598
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2699823
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479419
N-(2-bromophenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2565250

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one (CID 60585771) is 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one is Cc1cccc(-n2c(SCc3cc(=O)n4[nH]c(N)nc4n3)nc3ccccc3c2=O)c1C.
What is the InChIKey of 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one?
The InChIKey is OOLHDSDOOLTDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S/c1-12-6-5-9-17(13(12)2)28-19(31)15-7-3-4-8-16(15)25-22(28)32-11-14-10-18(30)29-21(24-14)26-20(23)27-29/h3-10H,11H2,1-2H3,(H3,23,24,26,27).
What are the key properties of 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one?
2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one has a molecular weight of 445.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 60585771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).