5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one

C16H17IN2O2 — CID 66339795

IUPAC5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)c2ccc(C(C)C)cc2)c(=O)c1I
InChIInChI=1S/C16H17IN2O2/c1-10(2)12-4-6-13(7-5-12)14(20)8-19-9-18-11(3)15(17)16(19)21/h4-7,9-10H,8H2,1-3H3
InChIKeyBYGORHOQLIUMTP-UHFFFAOYSA-N
MW396.23 g/mol
LogP3.16
Rot. Bonds4

About 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one

5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one (PubChem CID 66339795) has the molecular formula C16H17IN2O2 and a molecular weight of 396.23 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one
PubChem CID66339795
Molecular FormulaC16H17IN2O2
Molecular Weight396.23 g/mol
Exact Mass396.03
IUPAC Name5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one
SMILESCc1ncn(CC(=O)c2ccc(C(C)C)cc2)c(=O)c1I
InChIInChI=1S/C16H17IN2O2/c1-10(2)12-4-6-13(7-5-12)14(20)8-19-9-18-11(3)15(17)16(19)21/h4-7,9-10H,8H2,1-3H3
InChIKeyBYGORHOQLIUMTP-UHFFFAOYSA-N
XLogP3.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one (CID 66339795) is 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one is Cc1ncn(CC(=O)c2ccc(C(C)C)cc2)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one?
The InChIKey is BYGORHOQLIUMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O2/c1-10(2)12-4-6-13(7-5-12)14(20)8-19-9-18-11(3)15(17)16(19)21/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one?
5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one has a molecular weight of 396.23 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66339795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).