1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea

C17H21N5O4 — CID 135450494

IUPAC1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea
SMILESCCCCn1c(O)c(/C(C)=N/NC(=O)Nc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N5O4/c1-3-4-10-22-15(24)13(14(23)19-17(22)26)11(2)20-21-16(25)18-12-8-6-5-7-9-12/h5-9,24H,3-4,10H2,1-2H3,(H2,18,21,25)(H,19,23,26)/b20-11+
InChIKeyLKROMDYBVSHOKH-RGVLZGJSSA-N
MW359.39 g/mol
LogP1.59
Rot. Bonds6

About 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea

1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea (PubChem CID 135450494) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea
PubChem CID135450494
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea
SMILESCCCCn1c(O)c(/C(C)=N/NC(=O)Nc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N5O4/c1-3-4-10-22-15(24)13(14(23)19-17(22)26)11(2)20-21-16(25)18-12-8-6-5-7-9-12/h5-9,24H,3-4,10H2,1-2H3,(H2,18,21,25)(H,19,23,26)/b20-11+
InChIKeyLKROMDYBVSHOKH-RGVLZGJSSA-N
XLogP1.59
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea (CID 135450494) is 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea is CCCCn1c(O)c(/C(C)=N/NC(=O)Nc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea?
The InChIKey is LKROMDYBVSHOKH-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-3-4-10-22-15(24)13(14(23)19-17(22)26)11(2)20-21-16(25)18-12-8-6-5-7-9-12/h5-9,24H,3-4,10H2,1-2H3,(H2,18,21,25)(H,19,23,26)/b20-11+.
What are the key properties of 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea?
1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea has a molecular weight of 359.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]-3-phenylurea is sourced from PubChem (CID 135450494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).