1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea

C18H24N4O4 — CID 137069901

IUPAC1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea
SMILESCn1c(O)c(C=NC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
InChIInChI=1S/C18H24N4O4/c1-21-14(23)13(15(24)22(2)17(21)26)9-19-16(25)20-18-6-10-3-11(7-18)5-12(4-10)8-18/h9-12,23H,3-8H2,1-2H3,(H,20,25)
InChIKeyQJGVJWJAZDYUCJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP0.89
Rot. Bonds2

About 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea

1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea (PubChem CID 137069901) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea
PubChem CID137069901
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea
SMILESCn1c(O)c(C=NC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
InChIInChI=1S/C18H24N4O4/c1-21-14(23)13(15(24)22(2)17(21)26)9-19-16(25)20-18-6-10-3-11(7-18)5-12(4-10)8-18/h9-12,23H,3-8H2,1-2H3,(H,20,25)
InChIKeyQJGVJWJAZDYUCJ-UHFFFAOYSA-N
XLogP0.89
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea (CID 137069901) is 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea is Cn1c(O)c(C=NC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O.
What is the InChIKey of 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea?
The InChIKey is QJGVJWJAZDYUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-21-14(23)13(15(24)22(2)17(21)26)9-19-16(25)20-18-6-10-3-11(7-18)5-12(4-10)8-18/h9-12,23H,3-8H2,1-2H3,(H,20,25).
What are the key properties of 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea?
1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea has a molecular weight of 360.41 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]urea is sourced from PubChem (CID 137069901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).