6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione

C18H24IN3O2 — CID 23499055

IUPAC6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCC(C)I)c(=O)[nH]2)ccc1C
InChIInChI=1S/C18H24IN3O2/c1-4-14-10-15(8-7-12(14)2)20-16-11-17(23)22(18(24)21-16)9-5-6-13(3)19/h7-8,10-11,13,20H,4-6,9H2,1-3H3,(H,21,24)
InChIKeySIUMHVLCCPSTIZ-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.75
Rot. Bonds7

About 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione

6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione (PubChem CID 23499055) has the molecular formula C18H24IN3O2 and a molecular weight of 441.31 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione
PubChem CID23499055
Molecular FormulaC18H24IN3O2
Molecular Weight441.31 g/mol
Exact Mass441.09
IUPAC Name6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCC(C)I)c(=O)[nH]2)ccc1C
InChIInChI=1S/C18H24IN3O2/c1-4-14-10-15(8-7-12(14)2)20-16-11-17(23)22(18(24)21-16)9-5-6-13(3)19/h7-8,10-11,13,20H,4-6,9H2,1-3H3,(H,21,24)
InChIKeySIUMHVLCCPSTIZ-UHFFFAOYSA-N
XLogP3.75
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione (CID 23499055) is 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCC(C)I)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione?
The InChIKey is SIUMHVLCCPSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24IN3O2/c1-4-14-10-15(8-7-12(14)2)20-16-11-17(23)22(18(24)21-16)9-5-6-13(3)19/h7-8,10-11,13,20H,4-6,9H2,1-3H3,(H,21,24).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione has a molecular weight of 441.31 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-4-methylanilino)-3-(4-iodopentyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23499055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).