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

C17H22IN3O2 — CID 10906058

IUPAC6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCI)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H22IN3O2/c1-3-13-10-14(7-6-12(13)2)19-15-11-16(22)21(17(23)20-15)9-5-4-8-18/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H,20,23)
InChIKeyBUYPPNJUNDITNW-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.37
Rot. Bonds7

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

6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione (PubChem CID 10906058) has the molecular formula C17H22IN3O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione
PubChem CID10906058
Molecular FormulaC17H22IN3O2
Molecular Weight427.29 g/mol
Exact Mass427.08
IUPAC Name6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCCI)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H22IN3O2/c1-3-13-10-14(7-6-12(13)2)19-15-11-16(22)21(17(23)20-15)9-5-4-8-18/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H,20,23)
InChIKeyBUYPPNJUNDITNW-UHFFFAOYSA-N
XLogP3.37
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-iodobutyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione (CID 10906058) is 6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCCI)c(=O)[nH]2)ccc1C.
What is the InChIKey of 6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione?
The InChIKey is BUYPPNJUNDITNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN3O2/c1-3-13-10-14(7-6-12(13)2)19-15-11-16(22)21(17(23)20-15)9-5-4-8-18/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H,20,23).
What are the key properties of 6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione?
6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 427.29 g/mol, XLogP of 3.37, 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-iodobutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10906058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).