2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one

C16H25IN2O2 — CID 136964013

IUPAC2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C(C)C)c(I)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C16H25IN2O2/c1-4-21-16(9-7-5-6-8-10-16)15-18-13(11(2)3)12(17)14(20)19-15/h11H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyAAUGHAAZCMJAAM-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.08
Rot. Bonds4

About 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one

2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136964013) has the molecular formula C16H25IN2O2 and a molecular weight of 404.29 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136964013
Molecular FormulaC16H25IN2O2
Molecular Weight404.29 g/mol
Exact Mass404.10
IUPAC Name2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C(C)C)c(I)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C16H25IN2O2/c1-4-21-16(9-7-5-6-8-10-16)15-18-13(11(2)3)12(17)14(20)19-15/h11H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyAAUGHAAZCMJAAM-UHFFFAOYSA-N
XLogP4.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one 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 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one (CID 136964013) is 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one is CCOC1(c2nc(C(C)C)c(I)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is AAUGHAAZCMJAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IN2O2/c1-4-21-16(9-7-5-6-8-10-16)15-18-13(11(2)3)12(17)14(20)19-15/h11H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one?
2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 404.29 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136964013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).