dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one

C19H32FN3O6 — CID 142441017

IUPACdimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one
SMILESC=C(Nc1nc(=O)n(C[C@H](CC)OCC(C)CC)cc1F)OC.COC(=O)OC
InChIInChI=1S/C16H26FN3O3.C3H6O3/c1-6-11(3)10-23-13(7-2)8-20-9-14(17)15(19-16(20)21)18-12(4)22-5;1-5-3(4)6-2/h9,11,13H,4,6-8,10H2,1-3,5H3,(H,18,19,21);1-2H3/t11?,13-;/m0./s1
InChIKeyNQXPSASKFGXFOG-IYWIJXFJSA-N
MW417.48 g/mol
LogP3.15
Rot. Bonds10

About dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one

dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one (PubChem CID 142441017) has the molecular formula C19H32FN3O6 and a molecular weight of 417.48 g/mol. Its IUPAC name is dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one.

Molecular Properties

Compound Namedimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one
PubChem CID142441017
Molecular FormulaC19H32FN3O6
Molecular Weight417.48 g/mol
Exact Mass417.23
IUPAC Namedimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one
SMILESC=C(Nc1nc(=O)n(C[C@H](CC)OCC(C)CC)cc1F)OC.COC(=O)OC
InChIInChI=1S/C16H26FN3O3.C3H6O3/c1-6-11(3)10-23-13(7-2)8-20-9-14(17)15(19-16(20)21)18-12(4)22-5;1-5-3(4)6-2/h9,11,13H,4,6-8,10H2,1-3,5H3,(H,18,19,21);1-2H3/t11?,13-;/m0./s1
InChIKeyNQXPSASKFGXFOG-IYWIJXFJSA-N
XLogP3.15
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate
CID 142440981
5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one
CID 142441018
ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol
CID 142440980
butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate
CID 142441003
4-(1-Ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane
CID 142441009

Frequently Asked Questions

What is the IUPAC name of dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one?
The IUPAC name of dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one (CID 142441017) is dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one.
What is the SMILES notation for dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one?
The canonical SMILES for dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one is C=C(Nc1nc(=O)n(C[C@H](CC)OCC(C)CC)cc1F)OC.COC(=O)OC.
What is the InChIKey of dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one?
The InChIKey is NQXPSASKFGXFOG-IYWIJXFJSA-N. The full InChI is InChI=1S/C16H26FN3O3.C3H6O3/c1-6-11(3)10-23-13(7-2)8-20-9-14(17)15(19-16(20)21)18-12(4)22-5;1-5-3(4)6-2/h9,11,13H,4,6-8,10H2,1-3,5H3,(H,18,19,21);1-2H3/t11?,13-;/m0./s1.
What are the key properties of dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one?
dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one has a molecular weight of 417.48 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one is sourced from PubChem (CID 142441017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).