5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C20H29N3O3 — CID 135934837

IUPAC5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESC/C(=N\[C@@H](C)C12CC3CC(CC(C3)C1)C2)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H29N3O3/c1-11(16-17(24)22(3)19(26)23(4)18(16)25)21-12(2)20-8-13-5-14(9-20)7-15(6-13)10-20/h12-15,24H,5-10H2,1-4H3/b21-11+/t12-,13?,14?,15?,20?/m0/s1
InChIKeyJOAWFFNUBORMLS-FMNLNZEVSA-N
MW359.47 g/mol
LogP2.20
Rot. Bonds3

About 5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 135934837) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID135934837
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESC/C(=N\[C@@H](C)C12CC3CC(CC(C3)C1)C2)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H29N3O3/c1-11(16-17(24)22(3)19(26)23(4)18(16)25)21-12(2)20-8-13-5-14(9-20)7-15(6-13)10-20/h12-15,24H,5-10H2,1-4H3/b21-11+/t12-,13?,14?,15?,20?/m0/s1
InChIKeyJOAWFFNUBORMLS-FMNLNZEVSA-N
XLogP2.20
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.20
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-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 135934837) is 5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is C/C(=N\[C@@H](C)C12CC3CC(CC(C3)C1)C2)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is JOAWFFNUBORMLS-FMNLNZEVSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-11(16-17(24)22(3)19(26)23(4)18(16)25)21-12(2)20-8-13-5-14(9-20)7-15(6-13)10-20/h12-15,24H,5-10H2,1-4H3/b21-11+/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of 5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 359.47 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(1S)-1-(1-adamantyl)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 135934837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).