5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C21H22N4O3 — CID 658716

IUPAC5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC/C(=N\c1ccc(Cc2ccncc2)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C21H22N4O3/c1-4-17(18-19(26)24(2)21(28)25(3)20(18)27)23-16-7-5-14(6-8-16)13-15-9-11-22-12-10-15/h5-12,26H,4,13H2,1-3H3/b23-17+
InChIKeyIRHASLOKJTZWAV-HAVVHWLPSA-N
MW378.43 g/mol
LogP2.31
Rot. Bonds5

About 5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 658716) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID658716
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESCC/C(=N\c1ccc(Cc2ccncc2)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C21H22N4O3/c1-4-17(18-19(26)24(2)21(28)25(3)20(18)27)23-16-7-5-14(6-8-16)13-15-9-11-22-12-10-15/h5-12,26H,4,13H2,1-3H3/b23-17+
InChIKeyIRHASLOKJTZWAV-HAVVHWLPSA-N
XLogP2.31
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 658716) is 5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CC/C(=N\c1ccc(Cc2ccncc2)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is IRHASLOKJTZWAV-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-17(18-19(26)24(2)21(28)25(3)20(18)27)23-16-7-5-14(6-8-16)13-15-9-11-22-12-10-15/h5-12,26H,4,13H2,1-3H3/b23-17+.
What are the key properties of 5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 378.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-[4-(pyridin-4-ylmethyl)phenyl]carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 658716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).