2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one

C23H25N7OS — CID 42883572

IUPAC2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(C)c(-n2c(SC(C)c3nc(N)nc(N(C)C)n3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H25N7OS/c1-13-10-11-14(2)18(12-13)30-20(31)16-8-6-7-9-17(16)25-23(30)32-15(3)19-26-21(24)28-22(27-19)29(4)5/h6-12,15H,1-5H3,(H2,24,26,27,28)
InChIKeySDCCPNHYLQGTSM-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.69
Rot. Bonds5

About 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one

2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one (PubChem CID 42883572) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one
PubChem CID42883572
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(C)c(-n2c(SC(C)c3nc(N)nc(N(C)C)n3)nc3ccccc3c2=O)c1
InChIInChI=1S/C23H25N7OS/c1-13-10-11-14(2)18(12-13)30-20(31)16-8-6-7-9-17(16)25-23(30)32-15(3)19-26-21(24)28-22(27-19)29(4)5/h6-12,15H,1-5H3,(H2,24,26,27,28)
InChIKeySDCCPNHYLQGTSM-UHFFFAOYSA-N
XLogP3.69
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one with MolForge

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Related Compounds

(2R)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7896158
(2R)-N-(2-cyanoethyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylpropanamide
CID 8983556
(2S)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)propanamide
CID 8983530
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46623339
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609771
3-(2,5-dimethylphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 7896163
N-carbamoyl-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7896152
4-[[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 27356270
2-N,2-N-dimethyl-6-[1-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3,5-triazine-2,4-diamine
CID 42925578
2-N,2-N-dimethyl-6-[(1R)-1-(1-phenylimidazol-2-yl)sulfanylethyl]-1,3,5-triazine-2,4-diamine
CID 25342164
2-[1-(benzylamino)ethyl]-3-(2,5-dimethylphenyl)quinazolin-4-one
CID 3997986
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N,2,2-trimethylpropanamide
CID 42720205

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one (CID 42883572) is 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one is Cc1ccc(C)c(-n2c(SC(C)c3nc(N)nc(N(C)C)n3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one?
The InChIKey is SDCCPNHYLQGTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-13-10-11-14(2)18(12-13)30-20(31)16-8-6-7-9-17(16)25-23(30)32-15(3)19-26-21(24)28-22(27-19)29(4)5/h6-12,15H,1-5H3,(H2,24,26,27,28).
What are the key properties of 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one?
2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one has a molecular weight of 447.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethylsulfanyl]-3-(2,5-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 42883572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).