5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione

C17H16N8O4S — CID 171345420

IUPAC5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione
SMILESCc1nc2ccccc2c(=O)n1NCc1nnc(NCC2C(=O)NC(=O)NC2=O)s1
InChIInChI=1S/C17H16N8O4S/c1-8-20-11-5-3-2-4-9(11)15(28)25(8)19-7-12-23-24-17(30-12)18-6-10-13(26)21-16(29)22-14(10)27/h2-5,10,19H,6-7H2,1H3,(H,18,24)(H2,21,22,26,27,29)
InChIKeyUNSIGHLCEQWCNN-UHFFFAOYSA-N
MW428.43 g/mol
LogP-0.31
Rot. Bonds6

About 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione

5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 171345420) has the molecular formula C17H16N8O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione
PubChem CID171345420
Molecular FormulaC17H16N8O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione
SMILESCc1nc2ccccc2c(=O)n1NCc1nnc(NCC2C(=O)NC(=O)NC2=O)s1
InChIInChI=1S/C17H16N8O4S/c1-8-20-11-5-3-2-4-9(11)15(28)25(8)19-7-12-23-24-17(30-12)18-6-10-13(26)21-16(29)22-14(10)27/h2-5,10,19H,6-7H2,1H3,(H,18,24)(H2,21,22,26,27,29)
InChIKeyUNSIGHLCEQWCNN-UHFFFAOYSA-N
XLogP-0.31
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione (CID 171345420) is 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione is Cc1nc2ccccc2c(=O)n1NCc1nnc(NCC2C(=O)NC(=O)NC2=O)s1.
What is the InChIKey of 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is UNSIGHLCEQWCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O4S/c1-8-20-11-5-3-2-4-9(11)15(28)25(8)19-7-12-23-24-17(30-12)18-6-10-13(26)21-16(29)22-14(10)27/h2-5,10,19H,6-7H2,1H3,(H,18,24)(H2,21,22,26,27,29).
What are the key properties of 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione?
5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 428.43 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 171345420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).