2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one

C22H20N4OS — CID 99800765

IUPAC2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCc3ccnc(N)c3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C22H20N4OS/c1-14-6-5-9-19(15(14)2)26-21(27)17-7-3-4-8-18(17)25-22(26)28-13-16-10-11-24-20(23)12-16/h3-12H,13H2,1-2H3,(H2,23,24)
InChIKeyNBMXDVBPYTVYDP-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.27
Rot. Bonds4

About 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one

2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one (PubChem CID 99800765) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
PubChem CID99800765
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one
SMILESCc1cccc(-n2c(SCc3ccnc(N)c3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C22H20N4OS/c1-14-6-5-9-19(15(14)2)26-21(27)17-7-3-4-8-18(17)25-22(26)28-13-16-10-11-24-20(23)12-16/h3-12H,13H2,1-2H3,(H2,23,24)
InChIKeyNBMXDVBPYTVYDP-UHFFFAOYSA-N
XLogP4.27
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736
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
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
ethyl N-[2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7418989
7-chloro-3-(2,3-dimethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 35191278
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2699823
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
2-benzylsulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2385702
2-[(4-bromophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 4657483
N-benzyl-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 16531383
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one (CID 99800765) is 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one is Cc1cccc(-n2c(SCc3ccnc(N)c3)nc3ccccc3c2=O)c1C.
What is the InChIKey of 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one?
The InChIKey is NBMXDVBPYTVYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-14-6-5-9-19(15(14)2)26-21(27)17-7-3-4-8-18(17)25-22(26)28-13-16-10-11-24-20(23)12-16/h3-12H,13H2,1-2H3,(H2,23,24).
What are the key properties of 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one?
2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one has a molecular weight of 388.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-pyridinyl)methylsulfanyl]-3-(2,3-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 99800765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).