8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

C19H21N13O2 — CID 59543891

IUPAC8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESCC[C@H](Cn1nnnc1C)n1cnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O
InChIInChI=1S/C19H21N13O2/c1-4-13(8-30-12(3)23-25-28-30)29-10-20-16-5-15-17(6-14(16)18(29)33)24-27-32(19(15)34)11(2)7-31-22-9-21-26-31/h5-6,9-11,13H,4,7-8H2,1-3H3/t11-,13-/m1/s1
InChIKeyLTWBXFHNXAWPPH-DGCLKSJQSA-N
MW463.47 g/mol
LogP-0.30
Rot. Bonds7

About 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 59543891) has the molecular formula C19H21N13O2 and a molecular weight of 463.47 g/mol. Its IUPAC name is 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID59543891
Molecular FormulaC19H21N13O2
Molecular Weight463.47 g/mol
Exact Mass463.19
IUPAC Name8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESCC[C@H](Cn1nnnc1C)n1cnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O
InChIInChI=1S/C19H21N13O2/c1-4-13(8-30-12(3)23-25-28-30)29-10-20-16-5-15-17(6-14(16)18(29)33)24-27-32(19(15)34)11(2)7-31-22-9-21-26-31/h5-6,9-11,13H,4,7-8H2,1-3H3/t11-,13-/m1/s1
InChIKeyLTWBXFHNXAWPPH-DGCLKSJQSA-N
XLogP-0.30
TPSA169.87 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234353
8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234041
6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione
CID 24960714
8-but-3-ynyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 87474013
8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234825
N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide
CID 143780293
3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234678
4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid
CID 129217653
3-[5-(3,5-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66041030
6-amino-3-propan-2-ylquinazolin-4-one
CID 16641534
(2S)-4-methyl-2-(5-methyltetrazol-1-yl)pentanoic acid
CID 94969962
3-(1-aminoethyl)-6-chloroquinazolin-4-one
CID 117264019

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 59543891) is 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is CC[C@H](Cn1nnnc1C)n1cnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O.
What is the InChIKey of 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is LTWBXFHNXAWPPH-DGCLKSJQSA-N. The full InChI is InChI=1S/C19H21N13O2/c1-4-13(8-30-12(3)23-25-28-30)29-10-20-16-5-15-17(6-14(16)18(29)33)24-27-32(19(15)34)11(2)7-31-22-9-21-26-31/h5-6,9-11,13H,4,7-8H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 463.47 g/mol, XLogP of -0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 59543891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).