8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one

C16H17N7O — CID 123725297

IUPAC8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one
SMILESCCCCCn1c2c(c3nnc(-c4ccncn4)n3c1=O)CC=N2
InChIInChI=1S/C16H17N7O/c1-2-3-4-9-22-13-11(5-8-18-13)14-20-21-15(23(14)16(22)24)12-6-7-17-10-19-12/h6-8,10H,2-5,9H2,1H3
InChIKeyFFJGQPKCJCAEGA-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.80
Rot. Bonds5

About 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one

8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one (PubChem CID 123725297) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one.

Molecular Properties

Compound Name8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one
PubChem CID123725297
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one
SMILESCCCCCn1c2c(c3nnc(-c4ccncn4)n3c1=O)CC=N2
InChIInChI=1S/C16H17N7O/c1-2-3-4-9-22-13-11(5-8-18-13)14-20-21-15(23(14)16(22)24)12-6-7-17-10-19-12/h6-8,10H,2-5,9H2,1H3
InChIKeyFFJGQPKCJCAEGA-UHFFFAOYSA-N
XLogP1.80
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one?
The IUPAC name of 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one (CID 123725297) is 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one.
What is the SMILES notation for 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one?
The canonical SMILES for 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one is CCCCCn1c2c(c3nnc(-c4ccncn4)n3c1=O)CC=N2.
What is the InChIKey of 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one?
The InChIKey is FFJGQPKCJCAEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-2-3-4-9-22-13-11(5-8-18-13)14-20-21-15(23(14)16(22)24)12-6-7-17-10-19-12/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one?
8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one has a molecular weight of 323.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pentyl-5-pyrimidin-4-yl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one is sourced from PubChem (CID 123725297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).