1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C17H22N4O3 — CID 3759292

IUPAC1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/Cc2cccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H22N4O3/c1-3-5-9-21-16(23)14(15(22)20-17(21)24)13(4-2)19-11-12-7-6-8-18-10-12/h6-8,10,23H,3-5,9,11H2,1-2H3,(H,20,22,24)/b19-13+
InChIKeyDWDXRFGMZQIYCU-CPNJWEJPSA-N
MW330.39 g/mol
LogP1.84
Rot. Bonds7

About 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3759292) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3759292
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(CC)=N/Cc2cccnc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H22N4O3/c1-3-5-9-21-16(23)14(15(22)20-17(21)24)13(4-2)19-11-12-7-6-8-18-10-12/h6-8,10,23H,3-5,9,11H2,1-2H3,(H,20,22,24)/b19-13+
InChIKeyDWDXRFGMZQIYCU-CPNJWEJPSA-N
XLogP1.84
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.84
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

1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3251903
5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 3724319
4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid
CID 4887883
1-butyl-5-(C-ethyl-N-piperidin-1-ylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3749603
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3709684
1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3816435
N-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]pentanamide
CID 3540557
1-benzyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3812444
N'-(pyridin-3-ylmethyl)propanimidamide
CID 63178456
N-[(Z)-1-(6-hydroxy-2,4-dioxo-1-prop-2-enylpyrimidin-5-yl)propylideneamino]pyridine-4-carboxamide
CID 135795770
1-benzyl-5-(N-benzyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 747588
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3759292) is 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(CC)=N/Cc2cccnc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is DWDXRFGMZQIYCU-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-5-9-21-16(23)14(15(22)20-17(21)24)13(4-2)19-11-12-7-6-8-18-10-12/h6-8,10,23H,3-5,9,11H2,1-2H3,(H,20,22,24)/b19-13+.
What are the key properties of 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[C-ethyl-N-(pyridin-3-ylmethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3759292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).