1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione

C16H17N5O4 — CID 3330803

IUPAC1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C16H17N5O4/c22-14-13(9-17-4-2-6-20-7-5-18-11-20)15(23)21(16(24)19-14)10-12-3-1-8-25-12/h1,3,5,7-9,11,23H,2,4,6,10H2,(H,19,22,24)/b17-9+
InChIKeyTWHPNCJHAQXXTN-RQZCQDPDSA-N
MW343.34 g/mol
LogP0.59
Rot. Bonds7

About 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione

1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione (PubChem CID 3330803) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
PubChem CID3330803
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/CCCn1ccnc1
InChIInChI=1S/C16H17N5O4/c22-14-13(9-17-4-2-6-20-7-5-18-11-20)15(23)21(16(24)19-14)10-12-3-1-8-25-12/h1,3,5,7-9,11,23H,2,4,6,10H2,(H,19,22,24)/b17-9+
InChIKeyTWHPNCJHAQXXTN-RQZCQDPDSA-N
XLogP0.59
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione (CID 3330803) is 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/CCCn1ccnc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
The InChIKey is TWHPNCJHAQXXTN-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H17N5O4/c22-14-13(9-17-4-2-6-20-7-5-18-11-20)15(23)21(16(24)19-14)10-12-3-1-8-25-12/h1,3,5,7-9,11,23H,2,4,6,10H2,(H,19,22,24)/b17-9+.
What are the key properties of 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione?
1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione has a molecular weight of 343.34 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-6-hydroxy-5-(3-imidazol-1-ylpropyliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3330803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).