5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C19H27N3O3 — CID 135934834

IUPAC5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESC[C@@H](/N=C/c1c(O)n(C)c(=O)n(C)c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O3/c1-11(19-7-12-4-13(8-19)6-14(5-12)9-19)20-10-15-16(23)21(2)18(25)22(3)17(15)24/h10-14,23H,4-9H2,1-3H3/b20-10+/t11-,12?,13?,14?,19?/m1/s1
InChIKeyXPLVLPYIQJDHQW-BKLFOZTASA-N
MW345.44 g/mol
LogP1.81
Rot. Bonds3

About 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135934834) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135934834
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESC[C@@H](/N=C/c1c(O)n(C)c(=O)n(C)c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O3/c1-11(19-7-12-4-13(8-19)6-14(5-12)9-19)20-10-15-16(23)21(2)18(25)22(3)17(15)24/h10-14,23H,4-9H2,1-3H3/b20-10+/t11-,12?,13?,14?,19?/m1/s1
InChIKeyXPLVLPYIQJDHQW-BKLFOZTASA-N
XLogP1.81
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 135934834) is 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is C[C@@H](/N=C/c1c(O)n(C)c(=O)n(C)c1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XPLVLPYIQJDHQW-BKLFOZTASA-N. The full InChI is InChI=1S/C19H27N3O3/c1-11(19-7-12-4-13(8-19)6-14(5-12)9-19)20-10-15-16(23)21(2)18(25)22(3)17(15)24/h10-14,23H,4-9H2,1-3H3/b20-10+/t11-,12?,13?,14?,19?/m1/s1.
What are the key properties of 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 345.44 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-(1-adamantyl)ethyl]iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135934834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).