1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione

C21H28N4O3 — CID 4860028

IUPAC1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione
SMILESC/C(=N\CCCN1CCCCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O3/c1-16(22-11-8-14-24-12-6-3-7-13-24)18-19(26)23-21(28)25(20(18)27)15-17-9-4-2-5-10-17/h2,4-5,9-10,27H,3,6-8,11-15H2,1H3,(H,23,26,28)/b22-16+
InChIKeyMUBSONOCTAPBFZ-CJLVFECKSA-N
MW384.48 g/mol
LogP1.98
Rot. Bonds7

About 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione

1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione (PubChem CID 4860028) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione
PubChem CID4860028
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione
SMILESC/C(=N\CCCN1CCCCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N4O3/c1-16(22-11-8-14-24-12-6-3-7-13-24)18-19(26)23-21(28)25(20(18)27)15-17-9-4-2-5-10-17/h2,4-5,9-10,27H,3,6-8,11-15H2,1H3,(H,23,26,28)/b22-16+
InChIKeyMUBSONOCTAPBFZ-CJLVFECKSA-N
XLogP1.98
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
5-(1-Phenethylamino-propylidene)-pyrimidine-2,4,6-trione
CID 1398862
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-6-hydroxy-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 1419521
1-benzyl-5-({[2-(diethylamino)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839905
5-[1-(1-Phenyl-ethylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 3733249
1,3-Dimethyl-5-(1-phenethylamino-ethylidene)-pyrimidine-2,4,6-trione
CID 3781895
(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
5-(1-((4-fluorobenzyl)amino)ethylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 662520
1,3-Dimethyl-5-[1-(1-phenylethylamino)propylidene]-1,3-diazinane-2,4,6-trione
CID 662766
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione (CID 4860028) is 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione is C/C(=N\CCCN1CCCCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione?
The InChIKey is MUBSONOCTAPBFZ-CJLVFECKSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-16(22-11-8-14-24-12-6-3-7-13-24)18-19(26)23-21(28)25(20(18)27)15-17-9-4-2-5-10-17/h2,4-5,9-10,27H,3,6-8,11-15H2,1H3,(H,23,26,28)/b22-16+.
What are the key properties of 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione?
1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione has a molecular weight of 384.48 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-5-[C-methyl-N-(3-piperidin-1-ylpropyl)carbonimidoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4860028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).