5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one

C14H11IN2O — CID 66341771

IUPAC5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one
SMILESCc1ncn(CC#Cc2ccccc2)c(=O)c1I
InChIInChI=1S/C14H11IN2O/c1-11-13(15)14(18)17(10-16-11)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,9H2,1H3
InChIKeyUMSDURHSXBKKNB-UHFFFAOYSA-N
MW350.16 g/mol
LogP2.21
Rot. Bonds1

About 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one

5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one (PubChem CID 66341771) has the molecular formula C14H11IN2O and a molecular weight of 350.16 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one
PubChem CID66341771
Molecular FormulaC14H11IN2O
Molecular Weight350.16 g/mol
Exact Mass349.99
IUPAC Name5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one
SMILESCc1ncn(CC#Cc2ccccc2)c(=O)c1I
InChIInChI=1S/C14H11IN2O/c1-11-13(15)14(18)17(10-16-11)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,9H2,1H3
InChIKeyUMSDURHSXBKKNB-UHFFFAOYSA-N
XLogP2.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one (CID 66341771) is 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one is Cc1ncn(CC#Cc2ccccc2)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one?
The InChIKey is UMSDURHSXBKKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O/c1-11-13(15)14(18)17(10-16-11)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,9H2,1H3.
What are the key properties of 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one?
5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one has a molecular weight of 350.16 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-(3-phenylprop-2-ynyl)pyrimidin-4-one is sourced from PubChem (CID 66341771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).