methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate

C19H29FN4O5 — CID 58492764

IUPACmethyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate
SMILESCCCCCNC(=O)n1cc(F)c(NC(=O)CCCCCCC(=O)OC)nc1=O
InChIInChI=1S/C19H29FN4O5/c1-3-4-9-12-21-18(27)24-13-14(20)17(23-19(24)28)22-15(25)10-7-5-6-8-11-16(26)29-2/h13H,3-12H2,1-2H3,(H,21,27)(H,22,23,25,28)
InChIKeyUOISFXBHHXCXJM-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.58
Rot. Bonds12

About methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate

methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate (PubChem CID 58492764) has the molecular formula C19H29FN4O5 and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate
PubChem CID58492764
Molecular FormulaC19H29FN4O5
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC Namemethyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate
SMILESCCCCCNC(=O)n1cc(F)c(NC(=O)CCCCCCC(=O)OC)nc1=O
InChIInChI=1S/C19H29FN4O5/c1-3-4-9-12-21-18(27)24-13-14(20)17(23-19(24)28)22-15(25)10-7-5-6-8-11-16(26)29-2/h13H,3-12H2,1-2H3,(H,21,27)(H,22,23,25,28)
InChIKeyUOISFXBHHXCXJM-UHFFFAOYSA-N
XLogP2.58
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate with MolForge

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Related Compounds

pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate
CID 58492769
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl 9-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)amino]-9-oxononanoate
CID 139518888
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate?
The IUPAC name of methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate (CID 58492764) is methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate is CCCCCNC(=O)n1cc(F)c(NC(=O)CCCCCCC(=O)OC)nc1=O.
What is the InChIKey of methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate?
The InChIKey is UOISFXBHHXCXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O5/c1-3-4-9-12-21-18(27)24-13-14(20)17(23-19(24)28)22-15(25)10-7-5-6-8-11-16(26)29-2/h13H,3-12H2,1-2H3,(H,21,27)(H,22,23,25,28).
What are the key properties of methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate?
methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate has a molecular weight of 412.46 g/mol, XLogP of 2.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 58492764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).