N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol

C16H34FN3O6 — CID 168960113

IUPACN-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol
SMILESCC.CC.CF.CO.COC(CCn1ccc(=O)[nH]c1=O)CONC=O
InChIInChI=1S/C10H15N3O5.2C2H6.CH3F.CH4O/c1-17-8(6-18-11-7-14)2-4-13-5-3-9(15)12-10(13)16;4*1-2/h3,5,7-8H,2,4,6H2,1H3,(H,11,14)(H,12,15,16);2*1-2H3;1H3;2H,1H3
InChIKeyUWJPCYPXYXWQOW-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.87
Rot. Bonds8

About N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol

N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol (PubChem CID 168960113) has the molecular formula C16H34FN3O6 and a molecular weight of 383.46 g/mol. Its IUPAC name is N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol.

Molecular Properties

Compound NameN-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol
PubChem CID168960113
Molecular FormulaC16H34FN3O6
Molecular Weight383.46 g/mol
Exact Mass383.24
IUPAC NameN-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol
SMILESCC.CC.CF.CO.COC(CCn1ccc(=O)[nH]c1=O)CONC=O
InChIInChI=1S/C10H15N3O5.2C2H6.CH3F.CH4O/c1-17-8(6-18-11-7-14)2-4-13-5-3-9(15)12-10(13)16;4*1-2/h3,5,7-8H,2,4,6H2,1H3,(H,11,14)(H,12,15,16);2*1-2H3;1H3;2H,1H3
InChIKeyUWJPCYPXYXWQOW-UHFFFAOYSA-N
XLogP0.87
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate
CID 172580838
2,4-dimethylpentan-3-yl [4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] carbonate
CID 172580747
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] cyclohexanecarboxylate
CID 172580558
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopropane-1-carboxylate
CID 178006600
[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
CID 70894812
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 1-propan-2-yloxycyclopentane-1-carboxylate
CID 172580602
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
1-(2-fluoroethyl)pyrimidine-2,4-dione
CID 80694010
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
1-[2-(tert-butylamino)ethyl]pyrimidine-2,4-dione
CID 62563033
1-butylpyrimidine-2,4-dione;methanol;palladium
CID 178051996
(2S)-2-methoxybutan-1-ol;1-methylpyrimidine-2,4-dione
CID 145045789

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol?
The IUPAC name of N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol (CID 168960113) is N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol.
What is the SMILES notation for N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol?
The canonical SMILES for N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol is CC.CC.CF.CO.COC(CCn1ccc(=O)[nH]c1=O)CONC=O.
What is the InChIKey of N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol?
The InChIKey is UWJPCYPXYXWQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5.2C2H6.CH3F.CH4O/c1-17-8(6-18-11-7-14)2-4-13-5-3-9(15)12-10(13)16;4*1-2/h3,5,7-8H,2,4,6H2,1H3,(H,11,14)(H,12,15,16);2*1-2H3;1H3;2H,1H3.
What are the key properties of N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol?
N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol has a molecular weight of 383.46 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutoxy]formamide;ethane;fluoromethane;methanol is sourced from PubChem (CID 168960113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).