7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

C15H16ClN3O — CID 122183627

IUPAC7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.NC1CCc2cccc(-c3cncnc3)c2CC1=O
InChIInChI=1S/C15H15N3O.ClH/c16-14-5-4-10-2-1-3-12(13(10)6-15(14)19)11-7-17-9-18-8-11;/h1-3,7-9,14H,4-6,16H2;1H
InChIKeyZCTNGZLQTMUMBG-UHFFFAOYSA-N
MW289.77 g/mol
LogP1.95
Rot. Bonds1

About 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride

7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (PubChem CID 122183627) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.

Molecular Properties

Compound Name7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
PubChem CID122183627
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
SMILESCl.NC1CCc2cccc(-c3cncnc3)c2CC1=O
InChIInChI=1S/C15H15N3O.ClH/c16-14-5-4-10-2-1-3-12(13(10)6-15(14)19)11-7-17-9-18-8-11;/h1-3,7-9,14H,4-6,16H2;1H
InChIKeyZCTNGZLQTMUMBG-UHFFFAOYSA-N
XLogP1.95
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The IUPAC name of 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride (CID 122183627) is 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride.
What is the SMILES notation for 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The canonical SMILES for 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is Cl.NC1CCc2cccc(-c3cncnc3)c2CC1=O.
What is the InChIKey of 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
The InChIKey is ZCTNGZLQTMUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O.ClH/c16-14-5-4-10-2-1-3-12(13(10)6-15(14)19)11-7-17-9-18-8-11;/h1-3,7-9,14H,4-6,16H2;1H.
What are the key properties of 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride?
7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride has a molecular weight of 289.77 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-pyrimidin-5-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride is sourced from PubChem (CID 122183627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).