3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione

C15H16FIN2O2 — CID 105376220

IUPAC3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc(I)c(=O)n(Cc2cc(F)ccc2C)c1=O
InChIInChI=1S/C15H16FIN2O2/c1-3-6-18-9-13(17)14(20)19(15(18)21)8-11-7-12(16)5-4-10(11)2/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyPKMPVGMQQDXZPP-UHFFFAOYSA-N
MW402.21 g/mol
LogP2.52
Rot. Bonds4

About 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione

3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione (PubChem CID 105376220) has the molecular formula C15H16FIN2O2 and a molecular weight of 402.21 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
PubChem CID105376220
Molecular FormulaC15H16FIN2O2
Molecular Weight402.21 g/mol
Exact Mass402.02
IUPAC Name3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc(I)c(=O)n(Cc2cc(F)ccc2C)c1=O
InChIInChI=1S/C15H16FIN2O2/c1-3-6-18-9-13(17)14(20)19(15(18)21)8-11-7-12(16)5-4-10(11)2/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyPKMPVGMQQDXZPP-UHFFFAOYSA-N
XLogP2.52
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 52.52
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 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione (CID 105376220) is 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione is CCCn1cc(I)c(=O)n(Cc2cc(F)ccc2C)c1=O.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione?
The InChIKey is PKMPVGMQQDXZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FIN2O2/c1-3-6-18-9-13(17)14(20)19(15(18)21)8-11-7-12(16)5-4-10(11)2/h4-5,7,9H,3,6,8H2,1-2H3.
What are the key properties of 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione?
3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione has a molecular weight of 402.21 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 105376220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).