2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine

C12H13N3 — CID 21486764

IUPAC2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine
SMILESC1=CN2C=CC3=C(CC=CC3)NC2=NC1
InChIInChI=1S/C12H13N3/c1-2-5-11-10(4-1)6-9-15-8-3-7-13-12(15)14-11/h1-3,6,8-9H,4-5,7H2,(H,13,14)
InChIKeyYBPULGFCROMWFZ-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.89
Rot. Bonds

About 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine

2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine (PubChem CID 21486764) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine.

Molecular Properties

Compound Name2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine
PubChem CID21486764
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine
SMILESC1=CN2C=CC3=C(CC=CC3)NC2=NC1
InChIInChI=1S/C12H13N3/c1-2-5-11-10(4-1)6-9-15-8-3-7-13-12(15)14-11/h1-3,6,8-9H,4-5,7H2,(H,13,14)
InChIKeyYBPULGFCROMWFZ-UHFFFAOYSA-N
XLogP1.89
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine?
The IUPAC name of 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine (CID 21486764) is 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine.
What is the SMILES notation for 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine?
The canonical SMILES for 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine is C1=CN2C=CC3=C(CC=CC3)NC2=NC1.
What is the InChIKey of 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine?
The InChIKey is YBPULGFCROMWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-5-11-10(4-1)6-9-15-8-3-7-13-12(15)14-11/h1-3,6,8-9H,4-5,7H2,(H,13,14).
What are the key properties of 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine?
2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine has a molecular weight of 199.26 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine is sourced from PubChem (CID 21486764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).