3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione

C14H13ClFIN2O2 — CID 114862486

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc(I)c(=O)n(Cc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C14H13ClFIN2O2/c1-2-5-18-8-12(17)13(20)19(14(18)21)7-9-3-4-10(15)6-11(9)16/h3-4,6,8H,2,5,7H2,1H3
InChIKeyVBOAVECPMDQQDZ-UHFFFAOYSA-N
MW422.63 g/mol
LogP2.87
Rot. Bonds4

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

3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione (PubChem CID 114862486) has the molecular formula C14H13ClFIN2O2 and a molecular weight of 422.63 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
PubChem CID114862486
Molecular FormulaC14H13ClFIN2O2
Molecular Weight422.63 g/mol
Exact Mass421.97
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc(I)c(=O)n(Cc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C14H13ClFIN2O2/c1-2-5-18-8-12(17)13(20)19(14(18)21)7-9-3-4-10(15)6-11(9)16/h3-4,6,8H,2,5,7H2,1H3
InChIKeyVBOAVECPMDQQDZ-UHFFFAOYSA-N
XLogP2.87
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.63
LogP ≤ 52.87
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-[(5-fluoro-2-methylphenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
CID 105376220
3-[(3-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione
CID 79787258
3-[(2,4-difluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 79785335
1-ethyl-3-[(2-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79788186
5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione
CID 79781251
3-[(3-chloro-4-fluorophenyl)methyl]-5-iodo-1-methylpyrimidine-2,4-dione
CID 102974936
3-(3,3-dimethylbutyl)-5-iodo-1-propylpyrimidine-2,4-dione
CID 79787175
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 625547
2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 114859585
3-[(4-bromophenyl)methyl]-1-ethyl-5-iodopyrimidine-2,4-dione
CID 79787597
6-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpyrimidin-4-one
CID 114857663
4-chloro-1-ethyl-2-iodobenzene
CID 68984613

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione (CID 114862486) is 3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione is CCCn1cc(I)c(=O)n(Cc2ccc(Cl)cc2F)c1=O.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione?
The InChIKey is VBOAVECPMDQQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFIN2O2/c1-2-5-18-8-12(17)13(20)19(14(18)21)7-9-3-4-10(15)6-11(9)16/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione?
3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione has a molecular weight of 422.63 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 114862486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).