4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile

C25H26N4O4 — CID 59389521

IUPAC4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile
SMILESCC(C)CCc1cc(=O)oc2nc(ON=C3CCC(C#N)(c4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C25H26N4O4/c1-16(2)8-9-17-14-20(30)32-23-21(17)22(31)27-24(28-23)33-29-19-10-12-25(15-26,13-11-19)18-6-4-3-5-7-18/h3-7,14,16H,8-13H2,1-2H3,(H,27,28,31)/b29-19-
InChIKeyZERPZNNMBQQARO-CEUNXORHSA-N
MW446.51 g/mol
LogP4.24
Rot. Bonds6

About 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile

4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile (PubChem CID 59389521) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile
PubChem CID59389521
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile
SMILESCC(C)CCc1cc(=O)oc2nc(ON=C3CCC(C#N)(c4ccccc4)CC3)[nH]c(=O)c12
InChIInChI=1S/C25H26N4O4/c1-16(2)8-9-17-14-20(30)32-23-21(17)22(31)27-24(28-23)33-29-19-10-12-25(15-26,13-11-19)18-6-4-3-5-7-18/h3-7,14,16H,8-13H2,1-2H3,(H,27,28,31)/b29-19-
InChIKeyZERPZNNMBQQARO-CEUNXORHSA-N
XLogP4.24
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile (CID 59389521) is 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile is CC(C)CCc1cc(=O)oc2nc(ON=C3CCC(C#N)(c4ccccc4)CC3)[nH]c(=O)c12.
What is the InChIKey of 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile?
The InChIKey is ZERPZNNMBQQARO-CEUNXORHSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16(2)8-9-17-14-20(30)32-23-21(17)22(31)27-24(28-23)33-29-19-10-12-25(15-26,13-11-19)18-6-4-3-5-7-18/h3-7,14,16H,8-13H2,1-2H3,(H,27,28,31)/b29-19-.
What are the key properties of 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile?
4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile has a molecular weight of 446.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-1-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 59389521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).