1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione

C11H11BrFN3O2S — CID 63556414

IUPAC1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCNCc2cc(Br)cs2)cc1F
InChIInChI=1S/C11H11BrFN3O2S/c12-7-3-8(19-6-7)4-14-1-2-16-5-9(13)10(17)15-11(16)18/h3,5-6,14H,1-2,4H2,(H,15,17,18)
InChIKeyYHGRSPWDVVKKNI-UHFFFAOYSA-N
MW348.20 g/mol
LogP1.29
Rot. Bonds5

About 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione

1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 63556414) has the molecular formula C11H11BrFN3O2S and a molecular weight of 348.20 g/mol. Its IUPAC name is 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione
PubChem CID63556414
Molecular FormulaC11H11BrFN3O2S
Molecular Weight348.20 g/mol
Exact Mass346.97
IUPAC Name1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCNCc2cc(Br)cs2)cc1F
InChIInChI=1S/C11H11BrFN3O2S/c12-7-3-8(19-6-7)4-14-1-2-16-5-9(13)10(17)15-11(16)18/h3,5-6,14H,1-2,4H2,(H,15,17,18)
InChIKeyYHGRSPWDVVKKNI-UHFFFAOYSA-N
XLogP1.29
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione (CID 63556414) is 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCNCc2cc(Br)cs2)cc1F.
What is the InChIKey of 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is YHGRSPWDVVKKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O2S/c12-7-3-8(19-6-7)4-14-1-2-16-5-9(13)10(17)15-11(16)18/h3,5-6,14H,1-2,4H2,(H,15,17,18).
What are the key properties of 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione?
1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 348.20 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 63556414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).