1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione

C21H23N3O3 — CID 2939231

IUPAC1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione
SMILES[H]/N=C/c1c(O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H23N3O3/c22-11-17-18(25)23-20(27)24(19(17)26)16-3-1-15(2-4-16)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14,22,26H,5-10H2,(H,23,25,27)/b22-11+
InChIKeyBYFNVBVTJXBIFO-SSDVNMTOSA-N
MW365.43 g/mol
LogP2.70
Rot. Bonds3

About 1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione

1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione (PubChem CID 2939231) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione
PubChem CID2939231
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione
SMILES[H]/N=C/c1c(O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H23N3O3/c22-11-17-18(25)23-20(27)24(19(17)26)16-3-1-15(2-4-16)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14,22,26H,5-10H2,(H,23,25,27)/b22-11+
InChIKeyBYFNVBVTJXBIFO-SSDVNMTOSA-N
XLogP2.70
TPSA98.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione (CID 2939231) is 1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione is [H]/N=C/c1c(O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione?
The InChIKey is BYFNVBVTJXBIFO-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H23N3O3/c22-11-17-18(25)23-20(27)24(19(17)26)16-3-1-15(2-4-16)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,11-14,22,26H,5-10H2,(H,23,25,27)/b22-11+.
What are the key properties of 1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione?
1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione has a molecular weight of 365.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenyl]-6-hydroxy-5-methanimidoylpyrimidine-2,4-dione is sourced from PubChem (CID 2939231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).