6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione

C19H20N4O3 — CID 1397868

IUPAC6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/CCc2c[nH]c3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O3/c1-3-10-23-18(25)16(17(24)22-19(23)26)12(2)20-9-8-13-11-21-15-7-5-4-6-14(13)15/h3-7,11,21,25H,1,8-10H2,2H3,(H,22,24,26)/b20-12+
InChIKeyPORSXQNDFZLBDD-UDWIEESQSA-N
MW352.39 g/mol
LogP1.96
Rot. Bonds6

About 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione

6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 1397868) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID1397868
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/CCc2c[nH]c3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O3/c1-3-10-23-18(25)16(17(24)22-19(23)26)12(2)20-9-8-13-11-21-15-7-5-4-6-14(13)15/h3-7,11,21,25H,1,8-10H2,2H3,(H,22,24,26)/b20-12+
InChIKeyPORSXQNDFZLBDD-UDWIEESQSA-N
XLogP1.96
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione (CID 1397868) is 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(C)=N/CCc2c[nH]c3ccccc23)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is PORSXQNDFZLBDD-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-3-10-23-18(25)16(17(24)22-19(23)26)12(2)20-9-8-13-11-21-15-7-5-4-6-14(13)15/h3-7,11,21,25H,1,8-10H2,2H3,(H,22,24,26)/b20-12+.
What are the key properties of 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione?
6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 352.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 1397868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).