pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate

C18H28FN5O6 — CID 58492769

IUPACpentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n(C(=O)NCCCCCCC(=O)NO)cc1F
InChIInChI=1S/C18H28FN5O6/c1-2-3-8-11-30-18(28)22-15-13(19)12-24(17(27)21-15)16(26)20-10-7-5-4-6-9-14(25)23-29/h12,29H,2-11H2,1H3,(H,20,26)(H,23,25)(H,21,22,27,28)
InChIKeyHPRZXTAXZNXARA-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.13
Rot. Bonds12

About pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate

pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 58492769) has the molecular formula C18H28FN5O6 and a molecular weight of 429.45 g/mol. Its IUPAC name is pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID58492769
Molecular FormulaC18H28FN5O6
Molecular Weight429.45 g/mol
Exact Mass429.20
IUPAC Namepentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n(C(=O)NCCCCCCC(=O)NO)cc1F
InChIInChI=1S/C18H28FN5O6/c1-2-3-8-11-30-18(28)22-15-13(19)12-24(17(27)21-15)16(26)20-10-7-5-4-6-9-14(25)23-29/h12,29H,2-11H2,1H3,(H,20,26)(H,23,25)(H,21,22,27,28)
InChIKeyHPRZXTAXZNXARA-UHFFFAOYSA-N
XLogP2.13
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[[5-fluoro-2-oxo-1-(pentylcarbamoyl)pyrimidin-4-yl]amino]-8-oxooctanoate
CID 58492764
[(2R,3R,4R,5R)-4-dodecanoyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] dodecanoate
CID 142751624
[(Z)-octadec-9-enyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 46209573
heptyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 142653377
pentyl N-[5-fluoro-1-(5-formyl-4-hydroxyoxolan-2-yl)-2-oxopyrimidin-4-yl]carbamate
CID 91014527
[(2R,5S)-5-[5-fluoro-4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl acetate
CID 135347193
[2-[5-fluoro-4-(hexadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58538505
pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-2,3,4,5-tetradeuterio-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-4-yl]carbamate
CID 50915977
pentyl N-[5-fluoro-1-[(4S,6S)-6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]carbamate
CID 102552716
pentyl N-[5-fluoro-1-(6-methyl-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-oxopyrimidin-4-yl]carbamate
CID 75213124
pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 70880345
[(3R,4R,5R)-4-acetyloxy-5-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
CID 70882397

Frequently Asked Questions

What is the IUPAC name of pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate (CID 58492769) is pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate is CCCCCOC(=O)Nc1nc(=O)n(C(=O)NCCCCCCC(=O)NO)cc1F.
What is the InChIKey of pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is HPRZXTAXZNXARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN5O6/c1-2-3-8-11-30-18(28)22-15-13(19)12-24(17(27)21-15)16(26)20-10-7-5-4-6-9-14(25)23-29/h12,29H,2-11H2,1H3,(H,20,26)(H,23,25)(H,21,22,27,28).
What are the key properties of pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate?
pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 429.45 g/mol, XLogP of 2.13, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[5-fluoro-1-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 58492769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).