2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one

C13H19N5OS — CID 135445363

IUPAC2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one
SMILESCN(C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12
InChIInChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)
InChIKeyFDIXHXDLCOSDFY-UHFFFAOYSA-N
MW293.40 g/mol
LogP0.88
Rot. Bonds5

About 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one

2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135445363) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135445363
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one
SMILESCN(C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12
InChIInChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)
InChIKeyFDIXHXDLCOSDFY-UHFFFAOYSA-N
XLogP0.88
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,6-Diaminoquinazolin-4-ol
CID 135413405
2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One
CID 135461936
2-Allylthio-6-amino-3-benzyl-quinazolin-4(3H)-one
CID 46886512
2,6-Diamino-8-phenylsulfanylmethyl-3H-quinazolin-4-one
CID 135499790
2-pentylsulfanyl-3H-quinazolin-4-one
CID 136122606
(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl N,N-diethylcarbamodithioate
CID 136132265
4(3H)-Quinazolinone, 2-((3-(dimethylamino)propyl)thio)-3-methyl-
CID 63682
N-methyl-2-[2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethylsulfanyl]acetamide
CID 2550870
N-carbamoyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 3910843
N-carbamoyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4804162
N-carbamoyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 4815184
N-carbamoyl-3-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanamide
CID 4786450

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one (CID 135445363) is 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one is CN(C)CCSCc1cc(N)cc2c(=O)[nH]c(N)nc12.
What is the InChIKey of 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is FDIXHXDLCOSDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19).
What are the key properties of 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one?
2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 293.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-8-[2-(dimethylamino)ethylsulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135445363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).