(1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H17N5O — CID 166620060

IUPAC(1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(-c2cnc3nccn3c2)cc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C17H17N5O/c23-16-5-12(14-8-20-17-19-1-2-21(17)10-14)4-15-13-3-11(6-18-7-13)9-22(15)16/h1-2,4-5,8,10-11,13,18H,3,6-7,9H2/t11-,13+/m0/s1
InChIKeyOREBWGQKCSCBNU-WCQYABFASA-N
MW307.36 g/mol
LogP1.26
Rot. Bonds1

About (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 166620060) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID166620060
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name(1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cc(-c2cnc3nccn3c2)cc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C17H17N5O/c23-16-5-12(14-8-20-17-19-1-2-21(17)10-14)4-15-13-3-11(6-18-7-13)9-22(15)16/h1-2,4-5,8,10-11,13,18H,3,6-7,9H2/t11-,13+/m0/s1
InChIKeyOREBWGQKCSCBNU-WCQYABFASA-N
XLogP1.26
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 166620060) is (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cc(-c2cnc3nccn3c2)cc2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OREBWGQKCSCBNU-WCQYABFASA-N. The full InChI is InChI=1S/C17H17N5O/c23-16-5-12(14-8-20-17-19-1-2-21(17)10-14)4-15-13-3-11(6-18-7-13)9-22(15)16/h1-2,4-5,8,10-11,13,18H,3,6-7,9H2/t11-,13+/m0/s1.
What are the key properties of (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 307.36 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 166620060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).