5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C18H21N3O3 — CID 3815523

IUPAC5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/C(C)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O3/c1-4-11-21-17(23)15(16(22)20-18(21)24)14(5-2)19-12(3)13-9-7-6-8-10-13/h4,6-10,12,23H,1,5,11H2,2-3H3,(H,20,22,24)/b19-14+
InChIKeyFGRNJZXTLQTDPL-XMHGGMMESA-N
MW327.38 g/mol
LogP2.39
Rot. Bonds6

About 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 3815523) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID3815523
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/C(C)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O3/c1-4-11-21-17(23)15(16(22)20-18(21)24)14(5-2)19-12(3)13-9-7-6-8-10-13/h4,6-10,12,23H,1,5,11H2,2-3H3,(H,20,22,24)/b19-14+
InChIKeyFGRNJZXTLQTDPL-XMHGGMMESA-N
XLogP2.39
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 3815523) is 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(CC)=N/C(C)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is FGRNJZXTLQTDPL-XMHGGMMESA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-11-21-17(23)15(16(22)20-18(21)24)14(5-2)19-12(3)13-9-7-6-8-10-13/h4,6-10,12,23H,1,5,11H2,2-3H3,(H,20,22,24)/b19-14+.
What are the key properties of 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 327.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(1-phenylethyl)carbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 3815523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).