5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C18H21N3O5 — CID 3726413

IUPAC5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/Cc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-5-6-21-17(23)15(16(22)20-18(21)24)11(2)19-10-12-7-13(25-3)9-14(8-12)26-4/h5,7-9,23H,1,6,10H2,2-4H3,(H,20,22,24)/b19-11+
InChIKeyRGQHJRNECUFCBJ-YBFXNURJSA-N
MW359.38 g/mol
LogP1.45
Rot. Bonds7

About 5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 3726413) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID3726413
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/Cc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H21N3O5/c1-5-6-21-17(23)15(16(22)20-18(21)24)11(2)19-10-12-7-13(25-3)9-14(8-12)26-4/h5,7-9,23H,1,6,10H2,2-4H3,(H,20,22,24)/b19-11+
InChIKeyRGQHJRNECUFCBJ-YBFXNURJSA-N
XLogP1.45
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 3726413) is 5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(C)=N/Cc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is RGQHJRNECUFCBJ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-5-6-21-17(23)15(16(22)20-18(21)24)11(2)19-10-12-7-13(25-3)9-14(8-12)26-4/h5,7-9,23H,1,6,10H2,2-4H3,(H,20,22,24)/b19-11+.
What are the key properties of 5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 359.38 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(3,5-dimethoxyphenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 3726413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).