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

C17H17N3O5 — CID 932046

IUPAC5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O5/c1-3-6-20-16(22)14(15(21)19-17(20)23)10(2)18-8-11-4-5-12-13(7-11)25-9-24-12/h3-5,7,22H,1,6,8-9H2,2H3,(H,19,21,23)/b18-10+
InChIKeyUKHAZAPHNFYPTE-VCHYOVAHSA-N
MW343.34 g/mol
LogP1.17
Rot. Bonds5

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

5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 932046) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID932046
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O5/c1-3-6-20-16(22)14(15(21)19-17(20)23)10(2)18-8-11-4-5-12-13(7-11)25-9-24-12/h3-5,7,22H,1,6,8-9H2,2H3,(H,19,21,23)/b18-10+
InChIKeyUKHAZAPHNFYPTE-VCHYOVAHSA-N
XLogP1.17
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.17
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-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 932046) is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(C)=N/Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is UKHAZAPHNFYPTE-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-3-6-20-16(22)14(15(21)19-17(20)23)10(2)18-8-11-4-5-12-13(7-11)25-9-24-12/h3-5,7,22H,1,6,8-9H2,2H3,(H,19,21,23)/b18-10+.
What are the key properties of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 343.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 932046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).