6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione

C21H26N6O2S — CID 19023440

IUPAC6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
SMILESCSc1ccc2[nH]c(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)c2c1
InChIInChI=1S/C21H26N6O2S/c1-30-16-5-6-18-17(15-16)19(28)27(21(29)24-18)10-3-2-9-25-11-13-26(14-12-25)20-22-7-4-8-23-20/h4-8,15H,2-3,9-14H2,1H3,(H,24,29)
InChIKeyWRVCPVQJSZFHHV-UHFFFAOYSA-N
MW426.55 g/mol
LogP1.80
Rot. Bonds7

About 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione

6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione (PubChem CID 19023440) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
PubChem CID19023440
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
SMILESCSc1ccc2[nH]c(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)c2c1
InChIInChI=1S/C21H26N6O2S/c1-30-16-5-6-18-17(15-16)19(28)27(21(29)24-18)10-3-2-9-25-11-13-26(14-12-25)20-22-7-4-8-23-20/h4-8,15H,2-3,9-14H2,1H3,(H,24,29)
InChIKeyWRVCPVQJSZFHHV-UHFFFAOYSA-N
XLogP1.80
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione 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

6-amino-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
CID 19023409
3-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127975
6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 67922879
6,7-dimethoxy-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinazoline-2,4-dione
CID 46506229
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,6-thiadiazinan-3-one
CID 57319061
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 10674
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one
CID 56989430
3-[2-[4-(4-methylphthalazin-1-yl)piperazin-1-yl]ethyl]-1H-quinazoline-2,4-dione
CID 59468100
N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
CID 56612445
2-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540021
3-[5-(4-pyrimidin-4-ylpiperazin-1-yl)pentyl]-1H-benzimidazol-2-one
CID 165127999
(10S)-10-methyl-13-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10390113

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione (CID 19023440) is 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione is CSc1ccc2[nH]c(=O)n(CCCCN3CCN(c4ncccn4)CC3)c(=O)c2c1.
What is the InChIKey of 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione?
The InChIKey is WRVCPVQJSZFHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-30-16-5-6-18-17(15-16)19(28)27(21(29)24-18)10-3-2-9-25-11-13-26(14-12-25)20-22-7-4-8-23-20/h4-8,15H,2-3,9-14H2,1H3,(H,24,29).
What are the key properties of 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione?
6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione has a molecular weight of 426.55 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 19023440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).