5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C20H24N4O3 — CID 1419521

IUPAC5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N4O3/c1-2-10-24-19(26)17(18(25)22-20(24)27)13-21-16-8-11-23(12-9-16)14-15-6-4-3-5-7-15/h2-7,13,16,26H,1,8-12,14H2,(H,22,25,27)/b21-13+
InChIKeyNWCWHOSWVWHVBD-FYJGNVAPSA-N
MW368.44 g/mol
LogP1.51
Rot. Bonds6

About 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 1419521) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID1419521
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N4O3/c1-2-10-24-19(26)17(18(25)22-20(24)27)13-21-16-8-11-23(12-9-16)14-15-6-4-3-5-7-15/h2-7,13,16,26H,1,8-12,14H2,(H,22,25,27)/b21-13+
InChIKeyNWCWHOSWVWHVBD-FYJGNVAPSA-N
XLogP1.51
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.51
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

1-Benzyl-5-[1-(2-dimethylamino-ethylamino)-eth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 935858
(5E)-5-[(cyclopropylamino)methylidene]-6-hydroxy-3-(2-phenylethyl)pyrimidine-2,4(3H,5H)-dione
CID 1400820
1-benzyl-5-({[2-(diethylamino)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839905
(5E)-3-(4-fluorobenzyl)-6-hydroxy-5-{[(4-methylpiperazin-1-yl)amino]methylidene}pyrimidine-2,4(3H,5H)-dione
CID 135485079
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-2,6-dihydroxypyrimidin-4(5H)-one
CID 659681
5-(1-((1-benzylpiperidin-4-yl)amino)propylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 662508
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935
5-(1-((1-benzylpiperidin-4-yl)amino)ethylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 663093
(5E)-1-allyl-5-[1-(phenethylamino)ethylidene]barbituric acid
CID 1388988
(5E)-1-cyclohexyl-5-[1-(phenethylamino)propylidene]barbituric acid
CID 1400724
(5E)-3-benzyl-6-hydroxy-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1574732
5-{[(1-Phenylethyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2841600

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 1419521) is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is NWCWHOSWVWHVBD-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-10-24-19(26)17(18(25)22-20(24)27)13-21-16-8-11-23(12-9-16)14-15-6-4-3-5-7-15/h2-7,13,16,26H,1,8-12,14H2,(H,22,25,27)/b21-13+.
What are the key properties of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 368.44 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 1419521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).