3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

C18H25N3O4 — CID 10150048

IUPAC3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCC(O)CO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C18H25N3O4/c1-3-13-9-14(7-6-12(13)2)19-16-10-17(24)21(18(25)20-16)8-4-5-15(23)11-22/h6-7,9-10,15,19,22-23H,3-5,8,11H2,1-2H3,(H,20,25)
InChIKeyXATIGFFAOFPKAT-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.28
Rot. Bonds8

About 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (PubChem CID 10150048) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
PubChem CID10150048
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CCCC(O)CO)c(=O)[nH]2)ccc1C
InChIInChI=1S/C18H25N3O4/c1-3-13-9-14(7-6-12(13)2)19-16-10-17(24)21(18(25)20-16)8-4-5-15(23)11-22/h6-7,9-10,15,19,22-23H,3-5,8,11H2,1-2H3,(H,20,25)
InChIKeyXATIGFFAOFPKAT-UHFFFAOYSA-N
XLogP1.28
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (CID 10150048) is 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CCCC(O)CO)c(=O)[nH]2)ccc1C.
What is the InChIKey of 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The InChIKey is XATIGFFAOFPKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-13-9-14(7-6-12(13)2)19-16-10-17(24)21(18(25)20-16)8-4-5-15(23)11-22/h6-7,9-10,15,19,22-23H,3-5,8,11H2,1-2H3,(H,20,25).
What are the key properties of 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 347.42 g/mol, XLogP of 1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroxypentyl)-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10150048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).