4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine

C12H13N3 — CID 54531493

IUPAC4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine
SMILESC1=CC2=C(CC1)NC1=NC=CCN1C=C2
InChIInChI=1S/C12H13N3/c1-2-5-11-10(4-1)6-9-15-8-3-7-13-12(15)14-11/h1,3-4,6-7,9H,2,5,8H2,(H,13,14)
InChIKeyYWWOAPDAOUNOOS-UHFFFAOYSA-N
MW199.26 g/mol
LogP1.89
Rot. Bonds

About 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine

4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine (PubChem CID 54531493) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine.

Molecular Properties

Compound Name4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine
PubChem CID54531493
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine
SMILESC1=CC2=C(CC1)NC1=NC=CCN1C=C2
InChIInChI=1S/C12H13N3/c1-2-5-11-10(4-1)6-9-15-8-3-7-13-12(15)14-11/h1,3-4,6-7,9H,2,5,8H2,(H,13,14)
InChIKeyYWWOAPDAOUNOOS-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

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Frequently Asked Questions

What is the IUPAC name of 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine?
The IUPAC name of 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine (CID 54531493) is 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine.
What is the SMILES notation for 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine?
The canonical SMILES for 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine is C1=CC2=C(CC1)NC1=NC=CCN1C=C2.
What is the InChIKey of 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine?
The InChIKey is YWWOAPDAOUNOOS-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/h1,3-4,6-7,9H,2,5,8H2,(H,13,14).
What are the key properties of 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine?
4,10,11,12-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 4,10,11,12-tetrahydropyrimido[2,1-b][1,3]benzodiazepine is sourced from PubChem (CID 54531493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).