1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione

C19H22N4O3 — CID 3437183

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C19H22N4O3/c24-17-16(13-21-12-15-7-4-9-20-11-15)18(25)23(19(26)22-17)10-8-14-5-2-1-3-6-14/h4-5,7,9,11,13,25H,1-3,6,8,10,12H2,(H,22,24,26)/b21-13+
InChIKeyNIWVCXNCGHOIBJ-FYJGNVAPSA-N
MW354.41 g/mol
LogP2.15
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione

1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione (PubChem CID 3437183) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione
PubChem CID3437183
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C19H22N4O3/c24-17-16(13-21-12-15-7-4-9-20-11-15)18(25)23(19(26)22-17)10-8-14-5-2-1-3-6-14/h4-5,7,9,11,13,25H,1-3,6,8,10,12H2,(H,22,24,26)/b21-13+
InChIKeyNIWVCXNCGHOIBJ-FYJGNVAPSA-N
XLogP2.15
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione (CID 3437183) is 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCC2=CCCCC2)c(O)c1/C=N/Cc1cccnc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione?
The InChIKey is NIWVCXNCGHOIBJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-17-16(13-21-12-15-7-4-9-20-11-15)18(25)23(19(26)22-17)10-8-14-5-2-1-3-6-14/h4-5,7,9,11,13,25H,1-3,6,8,10,12H2,(H,22,24,26)/b21-13+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione?
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione has a molecular weight of 354.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(pyridin-3-ylmethyliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3437183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).