4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

C11H12BrFN4S — CID 80836982

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H12BrFN4S/c1-2-14-11-16-5-9(13)10(17-11)15-4-8-3-7(12)6-18-8/h3,5-6H,2,4H2,1H3,(H2,14,15,16,17)
InChIKeyWVWGIMRTXIRZDM-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.48
Rot. Bonds5

About 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine

4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (PubChem CID 80836982) has the molecular formula C11H12BrFN4S and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
PubChem CID80836982
Molecular FormulaC11H12BrFN4S
Molecular Weight331.21 g/mol
Exact Mass330.00
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
SMILESCCNc1ncc(F)c(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H12BrFN4S/c1-2-14-11-16-5-9(13)10(17-11)15-4-8-3-7(12)6-18-8/h3,5-6H,2,4H2,1H3,(H2,14,15,16,17)
InChIKeyWVWGIMRTXIRZDM-UHFFFAOYSA-N
XLogP3.48
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine (CID 80836982) is 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is CCNc1ncc(F)c(NCc2cc(Br)cs2)n1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
The InChIKey is WVWGIMRTXIRZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4S/c1-2-14-11-16-5-9(13)10(17-11)15-4-8-3-7(12)6-18-8/h3,5-6H,2,4H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine has a molecular weight of 331.21 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 80836982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).