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

C11H11ClFN3O2S — CID 55220464

IUPAC1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCNCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C11H11ClFN3O2S/c12-9-2-1-7(19-9)5-14-3-4-16-6-8(13)10(17)15-11(16)18/h1-2,6,14H,3-5H2,(H,15,17,18)
InChIKeyCBPCMGMIJRWDQU-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.18
Rot. Bonds5

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

1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 55220464) has the molecular formula C11H11ClFN3O2S and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione
PubChem CID55220464
Molecular FormulaC11H11ClFN3O2S
Molecular Weight303.75 g/mol
Exact Mass303.02
IUPAC Name1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCNCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C11H11ClFN3O2S/c12-9-2-1-7(19-9)5-14-3-4-16-6-8(13)10(17)15-11(16)18/h1-2,6,14H,3-5H2,(H,15,17,18)
InChIKeyCBPCMGMIJRWDQU-UHFFFAOYSA-N
XLogP1.18
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.18
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-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione (CID 55220464) is 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCNCc2ccc(Cl)s2)cc1F.
What is the InChIKey of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is CBPCMGMIJRWDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S/c12-9-2-1-7(19-9)5-14-3-4-16-6-8(13)10(17)15-11(16)18/h1-2,6,14H,3-5H2,(H,15,17,18).
What are the key properties of 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione?
1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 303.75 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 55220464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).