pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate

C12H18FN3O3 — CID 170597258

IUPACpentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n(CC)cc1F
InChIInChI=1S/C12H18FN3O3/c1-3-5-6-7-19-12(18)15-10-9(13)8-16(4-2)11(17)14-10/h8H,3-7H2,1-2H3,(H,14,15,17,18)
InChIKeyKHPXTDMPNGCKFI-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.14
Rot. Bonds6

About pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate

pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate (PubChem CID 170597258) has the molecular formula C12H18FN3O3 and a molecular weight of 271.29 g/mol. Its IUPAC name is pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate.

Molecular Properties

Compound Namepentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate
PubChem CID170597258
Molecular FormulaC12H18FN3O3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Namepentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate
SMILESCCCCCOC(=O)Nc1nc(=O)n(CC)cc1F
InChIInChI=1S/C12H18FN3O3/c1-3-5-6-7-19-12(18)15-10-9(13)8-16(4-2)11(17)14-10/h8H,3-7H2,1-2H3,(H,14,15,17,18)
InChIKeyKHPXTDMPNGCKFI-UHFFFAOYSA-N
XLogP2.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138326
Ethyl 1-(cyclopropylmethyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-ylcarbamate
CID 58166422
2-methylpropyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 58166431
Hexyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 69975716
pentyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 70793655
pentyl N-[5-fluoro-1-(5-methyloxolan-2-yl)-2-oxopyrimidin-4-yl]carbamate
CID 70834934
pentyl N-[1-[(1R)-1-ethoxy-2-hydroxyethyl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 118147404
pentyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 118391654
pentyl N-(1-fluoro-2-oxopyrimidin-4-yl)carbamate
CID 141087623
methyl N-[5-fluoro-1-(3-methoxybutyl)-2-oxopyrimidin-4-yl]carbamate
CID 143827363
pentyl N-[5-fluoro-1-[(2R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 145504132
butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
CID 142440976

Frequently Asked Questions

What is the IUPAC name of pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate?
The IUPAC name of pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate (CID 170597258) is pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate.
What is the SMILES notation for pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate?
The canonical SMILES for pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate is CCCCCOC(=O)Nc1nc(=O)n(CC)cc1F.
What is the InChIKey of pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate?
The InChIKey is KHPXTDMPNGCKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3/c1-3-5-6-7-19-12(18)15-10-9(13)8-16(4-2)11(17)14-10/h8H,3-7H2,1-2H3,(H,14,15,17,18).
What are the key properties of pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate?
pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate has a molecular weight of 271.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate is sourced from PubChem (CID 170597258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).