5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C17H23N3O3 — CID 136677407

IUPAC5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESC[C@@H](/N=C/c1c(O)[nH]c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O3/c1-9(18-8-13-14(21)19-16(23)20-15(13)22)17-5-10-2-11(6-17)4-12(3-10)7-17/h8-12H,2-7H2,1H3,(H3,19,20,21,22,23)/b18-8+/t9-,10?,11?,12?,17?/m1/s1
InChIKeyWIPVBUJVDQAPPP-GGXPRYSZSA-N
MW317.39 g/mol
LogP1.79
Rot. Bonds3

About 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 136677407) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID136677407
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESC[C@@H](/N=C/c1c(O)[nH]c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23N3O3/c1-9(18-8-13-14(21)19-16(23)20-15(13)22)17-5-10-2-11(6-17)4-12(3-10)7-17/h8-12H,2-7H2,1H3,(H3,19,20,21,22,23)/b18-8+/t9-,10?,11?,12?,17?/m1/s1
InChIKeyWIPVBUJVDQAPPP-GGXPRYSZSA-N
XLogP1.79
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 136677407) is 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is C[C@@H](/N=C/c1c(O)[nH]c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is WIPVBUJVDQAPPP-GGXPRYSZSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-9(18-8-13-14(21)19-16(23)20-15(13)22)17-5-10-2-11(6-17)4-12(3-10)7-17/h8-12H,2-7H2,1H3,(H3,19,20,21,22,23)/b18-8+/t9-,10?,11?,12?,17?/m1/s1.
What are the key properties of 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 317.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 136677407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).