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

C16H26FN3O3 — CID 142441018

IUPAC5-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
InChIInChI=1S/C16H26FN3O3/c1-6-11(3)10-23-13(7-2)8-20-9-14(17)15(19-16(20)21)18-12(4)22-5/h9,11,13H,4,6-8,10H2,1-3,5H3,(H,18,19,21)/t11?,13-/m0/s1
InChIKeyXKBPAGYNCXCJQL-YUZLPWPTSA-N
MW327.40 g/mol
LogP2.75
Rot. Bonds10

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

5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one (PubChem CID 142441018) has the molecular formula C16H26FN3O3 and a molecular weight of 327.40 g/mol. Its IUPAC name is 5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one.

Molecular Properties

Compound Name5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one
PubChem CID142441018
Molecular FormulaC16H26FN3O3
Molecular Weight327.40 g/mol
Exact Mass327.20
IUPAC Name5-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
InChIInChI=1S/C16H26FN3O3/c1-6-11(3)10-23-13(7-2)8-20-9-14(17)15(19-16(20)21)18-12(4)22-5/h9,11,13H,4,6-8,10H2,1-3,5H3,(H,18,19,21)/t11?,13-/m0/s1
InChIKeyXKBPAGYNCXCJQL-YUZLPWPTSA-N
XLogP2.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one?
The IUPAC name of 5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one (CID 142441018) is 5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one.
What is the SMILES notation for 5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one?
The canonical SMILES for 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.
What is the InChIKey of 5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one?
The InChIKey is XKBPAGYNCXCJQL-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H26FN3O3/c1-6-11(3)10-23-13(7-2)8-20-9-14(17)15(19-16(20)21)18-12(4)22-5/h9,11,13H,4,6-8,10H2,1-3,5H3,(H,18,19,21)/t11?,13-/m0/s1.
What are the key properties of 5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one?
5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one has a molecular weight of 327.40 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one is sourced from PubChem (CID 142441018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).