4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine

C11H13BrN4S2 — CID 80805934

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C11H13BrN4S2/c1-16(5-8-3-7(12)6-18-8)10-4-9(13)14-11(15-10)17-2/h3-4,6H,5H2,1-2H3,(H2,13,14,15)
InChIKeyXRMBNMIYEOWJRH-UHFFFAOYSA-N
MW345.29 g/mol
LogP3.24
Rot. Bonds4

About 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine

4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80805934) has the molecular formula C11H13BrN4S2 and a molecular weight of 345.29 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80805934
Molecular FormulaC11H13BrN4S2
Molecular Weight345.29 g/mol
Exact Mass343.98
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(N(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C11H13BrN4S2/c1-16(5-8-3-7(12)6-18-8)10-4-9(13)14-11(15-10)17-2/h3-4,6H,5H2,1-2H3,(H2,13,14,15)
InChIKeyXRMBNMIYEOWJRH-UHFFFAOYSA-N
XLogP3.24
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine (CID 80805934) is 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine is CSc1nc(N)cc(N(C)Cc2cc(Br)cs2)n1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is XRMBNMIYEOWJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S2/c1-16(5-8-3-7(12)6-18-8)10-4-9(13)14-11(15-10)17-2/h3-4,6H,5H2,1-2H3,(H2,13,14,15).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 345.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80805934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).