5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine

C11H12Br2N4S — CID 80836657

IUPAC5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H12Br2N4S/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)
InChIKeyBIOUTIGSZQJFQM-UHFFFAOYSA-N
MW392.12 g/mol
LogP4.11
Rot. Bonds5

About 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine

5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 80836657) has the molecular formula C11H12Br2N4S and a molecular weight of 392.12 g/mol. Its IUPAC name is 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
PubChem CID80836657
Molecular FormulaC11H12Br2N4S
Molecular Weight392.12 g/mol
Exact Mass389.91
IUPAC Name5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H12Br2N4S/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)
InChIKeyBIOUTIGSZQJFQM-UHFFFAOYSA-N
XLogP4.11
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.12
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-N-ethyl-4-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 80807441
4-N-[(4-bromothiophen-2-yl)methyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80837442
5-bromo-2-N-ethyl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 80829597
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80917949
4-[[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 114181858
5-bromo-2-N-ethyl-4-N-[(4-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 106901022
5-bromo-2-N-ethyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 80776985
5-bromo-2-N-ethyl-4-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80766356
4-N-[(4-bromothiophen-2-yl)methyl]-6-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80837173
5-bromo-2-N-ethyl-4-N-[(2-methylpyrimidin-4-yl)methyl]pyrimidine-2,4-diamine
CID 80813021
5-bromo-2-N-ethyl-4-N-(2,4,5-trichlorophenyl)pyrimidine-2,4-diamine
CID 80759727
5-bromo-2-N-ethyl-4-N-(2,2,3,3-tetrafluoropropyl)pyrimidine-2,4-diamine
CID 114169916

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine (CID 80836657) is 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine is CCNc1ncc(Br)c(NCc2cc(Br)cs2)n1.
What is the InChIKey of 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is BIOUTIGSZQJFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N4S/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 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine?
5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 392.12 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80836657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).