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

C16H15N9O2 — CID 25235157

IUPAC3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C16H15N9O2/c1-9(6-24-19-7-18-21-24)23-8-17-13-4-12-14(5-11(13)15(23)26)20-22-25(16(12)27)10-2-3-10/h4-5,7-10H,2-3,6H2,1H3/t9-/m1/s1
InChIKeyLSMZCVQJUXOZRB-SECBINFHSA-N
MW365.36 g/mol
LogP0.08
Rot. Bonds4

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

3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 25235157) has the molecular formula C16H15N9O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID25235157
Molecular FormulaC16H15N9O2
Molecular Weight365.36 g/mol
Exact Mass365.13
IUPAC Name3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C16H15N9O2/c1-9(6-24-19-7-18-21-24)23-8-17-13-4-12-14(5-11(13)15(23)26)20-22-25(16(12)27)10-2-3-10/h4-5,7-10H,2-3,6H2,1H3/t9-/m1/s1
InChIKeyLSMZCVQJUXOZRB-SECBINFHSA-N
XLogP0.08
TPSA126.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.36
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 25235157) is 3-cyclopropyl-8-[(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 3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O.
What is the InChIKey of 3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is LSMZCVQJUXOZRB-SECBINFHSA-N. The full InChI is InChI=1S/C16H15N9O2/c1-9(6-24-19-7-18-21-24)23-8-17-13-4-12-14(5-11(13)15(23)26)20-22-25(16(12)27)10-2-3-10/h4-5,7-10H,2-3,6H2,1H3/t9-/m1/s1.
What are the key properties of 3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 365.36 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 25235157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).