2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate

C14H15FN4O3 — CID 123709584

IUPAC2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate
SMILESC=Cc1c(C)ccn1CCOC(=O)Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C14H15FN4O3/c1-3-11-9(2)4-5-19(11)6-7-22-14(21)18-12-10(15)8-16-13(20)17-12/h3-5,8H,1,6-7H2,2H3,(H2,16,17,18,20,21)
InChIKeyBZBXHDQNESJWFJ-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.91
Rot. Bonds5

About 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate

2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate (PubChem CID 123709584) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate.

Molecular Properties

Compound Name2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate
PubChem CID123709584
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Name2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate
SMILESC=Cc1c(C)ccn1CCOC(=O)Nc1[nH]c(=O)ncc1F
InChIInChI=1S/C14H15FN4O3/c1-3-11-9(2)4-5-19(11)6-7-22-14(21)18-12-10(15)8-16-13(20)17-12/h3-5,8H,1,6-7H2,2H3,(H2,16,17,18,20,21)
InChIKeyBZBXHDQNESJWFJ-UHFFFAOYSA-N
XLogP1.91
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-fluoro-3-pyridinyl)methyl-methylamino]-3H-1,3-oxazol-2-one
CID 91482320
4-[ethyl-[(6-fluoro-3-pyridinyl)methyl]amino]-3H-1,3-oxazol-2-one
CID 123706727
3-[[2-(Trifluoromethyl)-4-pyridinyl]methyl]-1,3-oxazolidin-2-one
CID 141342002
1-[3-Methyl-2-(trifluoromethyl)pyrrol-1-yl]ethyl formate
CID 174763042
2-[2-(2-Fluorophenyl)pyrrol-1-yl]ethyl carbamate
CID 174786558
2,2,2-trifluoroethyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713773
N-methyl-1-[2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]methanamine
CID 114196004
2-(4,5,6,7-Tetrahydroindolyl)ethyl aminooate
CID 681654
(R,E)-4-Methyl-4-(2-(1-methyl-1H-pyrrol-2-yl)vinyl)oxazolidin-2-one
CID 18448137
(4R)-4-Methyl-4-[2-(1-methylpyrrol-2-yl)ethenyl]-1,3-oxazolidin-2-one
CID 66672880
(4R)-4-[(E)-2-(1-ethylpyrrol-2-yl)ethenyl]-4-methyl-1,3-oxazolidin-2-one
CID 66673007
(4R)-4-methyl-4-[2-(1-ethylpyrrol-2-yl)ethenyl]-1,3-oxazolidin-2-one
CID 66673008

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate?
The IUPAC name of 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate (CID 123709584) is 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate.
What is the SMILES notation for 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate?
The canonical SMILES for 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate is C=Cc1c(C)ccn1CCOC(=O)Nc1[nH]c(=O)ncc1F.
What is the InChIKey of 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate?
The InChIKey is BZBXHDQNESJWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-3-11-9(2)4-5-19(11)6-7-22-14(21)18-12-10(15)8-16-13(20)17-12/h3-5,8H,1,6-7H2,2H3,(H2,16,17,18,20,21).
What are the key properties of 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate?
2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate has a molecular weight of 306.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenyl-3-methylpyrrol-1-yl)ethyl N-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)carbamate is sourced from PubChem (CID 123709584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).