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'}

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Related Compounds

N-(tert-butyl)-N'-(3-pyridylmethyl)urea
CID 290474
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 1423350
(5E)-6-hydroxy-3-(2-methylphenyl)-5-{1-[(pyridin-3-ylmethyl)amino]propylidene}pyrimidine-2,4(3H,5H)-dione
CID 3259979
1,3-dimethyl-5-(pyridin-3-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3679605
5-[1-[(Pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-1-p-tolyl-pyrimidine-2,4,6-trione
CID 3729781
(5E)-1-(butan-2-yl)-5-{[(pyridin-3-ylmethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3794307
N'-{(E)-[4-hydroxy-2,6-dioxo-1-(prop-2-en-1-yl)-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}pyridine-4-carbohydrazide
CID 135421027
5-N-cyclobutyl-3-N-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 135323654
2-ethyl-N-(pyridin-3-ylmethyl)butanamide
CID 823658
6-Chloro-5-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 23648523
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-eth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 938045
6-hydroxy-1-(4-methylphenyl)-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 1401150

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).