4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane

C19H32IN5O — CID 163742135

IUPAC4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane
SMILESCN1CCN(c2cc(N3CCOCC(C)(C)C3)nc(I)n2)CC(C)(C)C1
InChIInChI=1S/C19H32IN5O/c1-18(2)11-23(5)6-7-24(12-18)15-10-16(22-17(20)21-15)25-8-9-26-14-19(3,4)13-25/h10H,6-9,11-14H2,1-5H3
InChIKeyLIRFNKMGIJDONZ-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.72
Rot. Bonds2

About 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane

4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane (PubChem CID 163742135) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane
PubChem CID163742135
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane
SMILESCN1CCN(c2cc(N3CCOCC(C)(C)C3)nc(I)n2)CC(C)(C)C1
InChIInChI=1S/C19H32IN5O/c1-18(2)11-23(5)6-7-24(12-18)15-10-16(22-17(20)21-15)25-8-9-26-14-19(3,4)13-25/h10H,6-9,11-14H2,1-5H3
InChIKeyLIRFNKMGIJDONZ-UHFFFAOYSA-N
XLogP2.72
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane?
The IUPAC name of 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane (CID 163742135) is 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane.
What is the SMILES notation for 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane?
The canonical SMILES for 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane is CN1CCN(c2cc(N3CCOCC(C)(C)C3)nc(I)n2)CC(C)(C)C1.
What is the InChIKey of 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane?
The InChIKey is LIRFNKMGIJDONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32IN5O/c1-18(2)11-23(5)6-7-24(12-18)15-10-16(22-17(20)21-15)25-8-9-26-14-19(3,4)13-25/h10H,6-9,11-14H2,1-5H3.
What are the key properties of 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane?
4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane has a molecular weight of 473.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-iodo-6-(4,6,6-trimethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6,6-dimethyl-1,4-oxazepane is sourced from PubChem (CID 163742135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).