tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+)

C27H36FeN6O6+3 — CID 71468617

IUPACtris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+)
SMILESCc1c2c(nc(=O)n1O)CCCC2.Cc1c2c(nc(=O)n1O)CCCC2.Cc1c2c(nc(=O)n1O)CCCC2.[Fe+3]
InChIInChI=1S/3C9H12N2O2.Fe/c3*1-6-7-4-2-3-5-8(7)10-9(12)11(6)13;/h3*13H,2-5H2,1H3;/q;;;+3
InChIKeyDWCFYDCXJOQZDZ-UHFFFAOYSA-N
MW596.47 g/mol
LogP2.00
Rot. Bonds

About tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+)

tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+) (PubChem CID 71468617) has the molecular formula C27H36FeN6O6+3 and a molecular weight of 596.47 g/mol. Its IUPAC name is tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+).

Molecular Properties

Compound Nametris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+)
PubChem CID71468617
Molecular FormulaC27H36FeN6O6+3
Molecular Weight596.47 g/mol
Exact Mass596.20
IUPAC Nametris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+)
SMILESCc1c2c(nc(=O)n1O)CCCC2.Cc1c2c(nc(=O)n1O)CCCC2.Cc1c2c(nc(=O)n1O)CCCC2.[Fe+3]
InChIInChI=1S/3C9H12N2O2.Fe/c3*1-6-7-4-2-3-5-8(7)10-9(12)11(6)13;/h3*13H,2-5H2,1H3;/q;;;+3
InChIKeyDWCFYDCXJOQZDZ-UHFFFAOYSA-N
XLogP2.00
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.47
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246
2-methyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-11-carbaldehyde
CID 22224520
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 3613608
9-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 145096689
1,4-dimethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 58719909
4-methoxy-5,6,7,8-tetrahydroquinazoline-2-carboxylic acid
CID 105461530
4-methyl-2-methylsulfinyl-5,6,7,8-tetrahydroquinazoline
CID 23057759
2,4-dimethyl-5,6,7,8,9,10,11,12-octahydrocyclodeca[d]pyrimidine
CID 123799232
2-methyl-5,6,7,8-tetrahydroquinoline-4-carboxylic acid
CID 82184060
2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748095
5-ethyl-1-hydroxy-4,6-dimethylpyrimidin-2-one;hydrochloride
CID 90201097
1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)propan-2-one
CID 83858925

Frequently Asked Questions

What is the IUPAC name of tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+)?
The IUPAC name of tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+) (CID 71468617) is tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+).
What is the SMILES notation for tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+)?
The canonical SMILES for tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+) is Cc1c2c(nc(=O)n1O)CCCC2.Cc1c2c(nc(=O)n1O)CCCC2.Cc1c2c(nc(=O)n1O)CCCC2.[Fe+3].
What is the InChIKey of tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+)?
The InChIKey is DWCFYDCXJOQZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H12N2O2.Fe/c3*1-6-7-4-2-3-5-8(7)10-9(12)11(6)13;/h3*13H,2-5H2,1H3;/q;;;+3.
What are the key properties of tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+)?
tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+) has a molecular weight of 596.47 g/mol, XLogP of 2.00, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-hydroxy-4-methyl-5,6,7,8-tetrahydroquinazolin-2-one);iron(3+) is sourced from PubChem (CID 71468617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).