1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C17H22N4O3 — CID 935858

IUPAC1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\CCN(C)C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H22N4O3/c1-12(18-9-10-20(2)3)14-15(22)19-17(24)21(16(14)23)11-13-7-5-4-6-8-13/h4-8,23H,9-11H2,1-3H3,(H,19,22,24)/b18-12+
InChIKeyDPDYYGLCNUERQJ-LDADJPATSA-N
MW330.39 g/mol
LogP0.66
Rot. Bonds6

About 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 935858) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID935858
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\CCN(C)C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H22N4O3/c1-12(18-9-10-20(2)3)14-15(22)19-17(24)21(16(14)23)11-13-7-5-4-6-8-13/h4-8,23H,9-11H2,1-3H3,(H,19,22,24)/b18-12+
InChIKeyDPDYYGLCNUERQJ-LDADJPATSA-N
XLogP0.66
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(1-Phenethylamino-propylidene)-pyrimidine-2,4,6-trione
CID 1398862
(5E)-5-[(cyclopropylamino)methylidene]-6-hydroxy-3-(2-phenylethyl)pyrimidine-2,4(3H,5H)-dione
CID 1400820
(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
5-Azanyl-6-Oxidanyl-1-(Phenylmethyl)pyrimidine-2,4-Dione
CID 909874
(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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 935858) is 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is C/C(=N\CCN(C)C)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is DPDYYGLCNUERQJ-LDADJPATSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12(18-9-10-20(2)3)14-15(22)19-17(24)21(16(14)23)11-13-7-5-4-6-8-13/h4-8,23H,9-11H2,1-3H3,(H,19,22,24)/b18-12+.
What are the key properties of 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[N-[2-(dimethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 935858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).