6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione

C15H16N4O3 — CID 1397692

IUPAC6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/Cc2cccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16N4O3/c1-3-7-19-14(21)12(13(20)18-15(19)22)10(2)17-9-11-5-4-6-16-8-11/h3-6,8,21H,1,7,9H2,2H3,(H,18,20,22)/b17-10+
InChIKeyJHDJTZJEZZTEAQ-LICLKQGHSA-N
MW300.32 g/mol
LogP0.83
Rot. Bonds5

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

6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 1397692) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID1397692
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/Cc2cccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H16N4O3/c1-3-7-19-14(21)12(13(20)18-15(19)22)10(2)17-9-11-5-4-6-16-8-11/h3-6,8,21H,1,7,9H2,2H3,(H,18,20,22)/b17-10+
InChIKeyJHDJTZJEZZTEAQ-LICLKQGHSA-N
XLogP0.83
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione (CID 1397692) is 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(C)=N/Cc2cccnc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is JHDJTZJEZZTEAQ-LICLKQGHSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-3-7-19-14(21)12(13(20)18-15(19)22)10(2)17-9-11-5-4-6-16-8-11/h3-6,8,21H,1,7,9H2,2H3,(H,18,20,22)/b17-10+.
What are the key properties of 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 300.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 1397692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).