3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione

C16H12FIN2O2 — CID 22281876

IUPAC3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(I)ccc21
InChIInChI=1S/C16H12FIN2O2/c1-19-14-6-5-12(18)8-13(14)15(21)20(16(19)22)9-10-3-2-4-11(17)7-10/h2-8H,9H2,1H3
InChIKeyNIHPSWLBYQMKNU-UHFFFAOYSA-N
MW410.19 g/mol
LogP2.49
Rot. Bonds2

About 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione

3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione (PubChem CID 22281876) has the molecular formula C16H12FIN2O2 and a molecular weight of 410.19 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione
PubChem CID22281876
Molecular FormulaC16H12FIN2O2
Molecular Weight410.19 g/mol
Exact Mass409.99
IUPAC Name3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(I)ccc21
InChIInChI=1S/C16H12FIN2O2/c1-19-14-6-5-12(18)8-13(14)15(21)20(16(19)22)9-10-3-2-4-11(17)7-10/h2-8H,9H2,1H3
InChIKeyNIHPSWLBYQMKNU-UHFFFAOYSA-N
XLogP2.49
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.19
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione
CID 10250253
3-[(3-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
CID 79787258
3-[(3-bromophenyl)methyl]-6-(dimethylamino)-1-methylquinazoline-2,4-dione
CID 177030637
3-[(3-methoxyphenyl)methyl]-1-methylquinazoline-2,4-dione
CID 91254141
1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid
CID 66850442
N,N-diethyl-3-[(3-fluorophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53096992
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
CID 66850777
6-[3-(3-bromophenyl)prop-1-ynyl]-3-[(3-fluorophenyl)methyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 10227832
1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione
CID 4586588
8-[(3-fluorophenyl)methyl]-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67309011
3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-pyridin-3-ylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 10111908
3-[(3-fluorophenyl)methyl]-1-propylpyrimidine-2,4-dione
CID 63812060

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione (CID 22281876) is 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione is Cn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(I)ccc21.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione?
The InChIKey is NIHPSWLBYQMKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FIN2O2/c1-19-14-6-5-12(18)8-13(14)15(21)20(16(19)22)9-10-3-2-4-11(17)7-10/h2-8H,9H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione?
3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione has a molecular weight of 410.19 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 22281876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).