4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one

C15H23IN2O3 — CID 136963943

IUPAC4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C(C)(C)C)c(I)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C15H23IN2O3/c1-5-21-15(6-8-20-9-7-15)13-17-11(14(2,3)4)10(16)12(19)18-13/h5-9H2,1-4H3,(H,17,18,19)
InChIKeyXIXWVGKQTJZXPN-UHFFFAOYSA-N
MW406.26 g/mol
LogP2.71
Rot. Bonds3

About 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one

4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136963943) has the molecular formula C15H23IN2O3 and a molecular weight of 406.26 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136963943
Molecular FormulaC15H23IN2O3
Molecular Weight406.26 g/mol
Exact Mass406.08
IUPAC Name4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(C(C)(C)C)c(I)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C15H23IN2O3/c1-5-21-15(6-8-20-9-7-15)13-17-11(14(2,3)4)10(16)12(19)18-13/h5-9H2,1-4H3,(H,17,18,19)
InChIKeyXIXWVGKQTJZXPN-UHFFFAOYSA-N
XLogP2.71
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-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 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one (CID 136963943) is 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one is CCOC1(c2nc(C(C)(C)C)c(I)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XIXWVGKQTJZXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IN2O3/c1-5-21-15(6-8-20-9-7-15)13-17-11(14(2,3)4)10(16)12(19)18-13/h5-9H2,1-4H3,(H,17,18,19).
What are the key properties of 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one?
4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 406.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-ethoxyoxan-4-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136963943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).