N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol

C17H31FN4O3 — CID 142441021

IUPACN'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol
SMILESCCC(C)CO[C@@H](CC)Cn1cc(F)c(/N=C/N(C)C)nc1=O.CO
InChIInChI=1S/C16H27FN4O2.CH4O/c1-6-12(3)10-23-13(7-2)8-21-9-14(17)15(19-16(21)22)18-11-20(4)5;1-2/h9,11-13H,6-8,10H2,1-5H3;2H,1H3/b18-11+;/t12?,13-;/m0./s1
InChIKeyQHKAGMDXPJVRRD-QYCJBKIFSA-N
MW358.46 g/mol
LogP2.05
Rot. Bonds9

About N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol

N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol (PubChem CID 142441021) has the molecular formula C17H31FN4O3 and a molecular weight of 358.46 g/mol. Its IUPAC name is N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol.

Molecular Properties

Compound NameN'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol
PubChem CID142441021
Molecular FormulaC17H31FN4O3
Molecular Weight358.46 g/mol
Exact Mass358.24
IUPAC NameN'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol
SMILESCCC(C)CO[C@@H](CC)Cn1cc(F)c(/N=C/N(C)C)nc1=O.CO
InChIInChI=1S/C16H27FN4O2.CH4O/c1-6-12(3)10-23-13(7-2)8-21-9-14(17)15(19-16(21)22)18-11-20(4)5;1-2/h9,11-13H,6-8,10H2,1-5H3;2H,1H3/b18-11+;/t12?,13-;/m0./s1
InChIKeyQHKAGMDXPJVRRD-QYCJBKIFSA-N
XLogP2.05
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol?
The IUPAC name of N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol (CID 142441021) is N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol.
What is the SMILES notation for N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol?
The canonical SMILES for N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol is CCC(C)CO[C@@H](CC)Cn1cc(F)c(/N=C/N(C)C)nc1=O.CO.
What is the InChIKey of N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol?
The InChIKey is QHKAGMDXPJVRRD-QYCJBKIFSA-N. The full InChI is InChI=1S/C16H27FN4O2.CH4O/c1-6-12(3)10-23-13(7-2)8-21-9-14(17)15(19-16(21)22)18-11-20(4)5;1-2/h9,11-13H,6-8,10H2,1-5H3;2H,1H3/b18-11+;/t12?,13-;/m0./s1.
What are the key properties of N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol?
N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol has a molecular weight of 358.46 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol is sourced from PubChem (CID 142441021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).