4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine

C11H13BrN4S — CID 80851890

IUPAC4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
SMILESCNc1cc(NCc2sccc2Br)nc(C)n1
InChIInChI=1S/C11H13BrN4S/c1-7-15-10(13-2)5-11(16-7)14-6-9-8(12)3-4-17-9/h3-5H,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyUZWYAPYWBQNAHI-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.26
Rot. Bonds4

About 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine

4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine (PubChem CID 80851890) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
PubChem CID80851890
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
SMILESCNc1cc(NCc2sccc2Br)nc(C)n1
InChIInChI=1S/C11H13BrN4S/c1-7-15-10(13-2)5-11(16-7)14-6-9-8(12)3-4-17-9/h3-5H,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyUZWYAPYWBQNAHI-UHFFFAOYSA-N
XLogP3.26
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(3-bromothiophen-2-yl)methyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80852044
6-N,2-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80772969
N-[(3-bromothiophen-2-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114476013
2-[(3-bromothiophen-2-yl)methylamino]-6-chloropyridine-4-carbonitrile
CID 83076266
2-cyclopropyl-6-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80958956
4-[(3-bromothiophen-2-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136976445
N-[(3-bromothiophen-2-yl)methyl]-1,4-dimethylimidazol-2-amine
CID 106577745
4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80992230
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
5-bromo-N-[(3-bromothiophen-2-yl)methyl]pyridin-2-amine
CID 78999146
N-[(3-bromothiophen-2-yl)methyl]-2,6-dichloro-4-methylpyridin-3-amine
CID 114051280
6-N-methyl-2-methylsulfanyl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine
CID 80830453

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine (CID 80851890) is 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine is CNc1cc(NCc2sccc2Br)nc(C)n1.
What is the InChIKey of 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine?
The InChIKey is UZWYAPYWBQNAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-7-15-10(13-2)5-11(16-7)14-6-9-8(12)3-4-17-9/h3-5H,6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine?
4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine has a molecular weight of 313.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-bromothiophen-2-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80851890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).