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

C17H19N3O3 — CID 1388988

IUPAC6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O3/c1-3-11-20-16(22)14(15(21)19-17(20)23)12(2)18-10-9-13-7-5-4-6-8-13/h3-8,22H,1,9-11H2,2H3,(H,19,21,23)/b18-12+
InChIKeyQONBJMPGAGSLBZ-LDADJPATSA-N
MW313.36 g/mol
LogP1.48
Rot. Bonds6

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

6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 1388988) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID1388988
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/CCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O3/c1-3-11-20-16(22)14(15(21)19-17(20)23)12(2)18-10-9-13-7-5-4-6-8-13/h3-8,22H,1,9-11H2,2H3,(H,19,21,23)/b18-12+
InChIKeyQONBJMPGAGSLBZ-LDADJPATSA-N
XLogP1.48
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.48
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 6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione (CID 1388988) is 6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(C)=N/CCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is QONBJMPGAGSLBZ-LDADJPATSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-11-20-16(22)14(15(21)19-17(20)23)12(2)18-10-9-13-7-5-4-6-8-13/h3-8,22H,1,9-11H2,2H3,(H,19,21,23)/b18-12+.
What are the key properties of 6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 313.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 1388988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).