N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine

C11H12BrN3O2S — CID 113292960

IUPACN-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H12BrN3O2S/c1-16-9-4-10(17-2)15-11(14-9)13-5-8-3-7(12)6-18-8/h3-4,6H,5H2,1-2H3,(H,13,14,15)
InChIKeyXMCQQEQDKBVAEU-UHFFFAOYSA-N
MW330.21 g/mol
LogP2.93
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine

N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine (PubChem CID 113292960) has the molecular formula C11H12BrN3O2S and a molecular weight of 330.21 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine
PubChem CID113292960
Molecular FormulaC11H12BrN3O2S
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(NCc2cc(Br)cs2)n1
InChIInChI=1S/C11H12BrN3O2S/c1-16-9-4-10(17-2)15-11(14-9)13-5-8-3-7(12)6-18-8/h3-4,6H,5H2,1-2H3,(H,13,14,15)
InChIKeyXMCQQEQDKBVAEU-UHFFFAOYSA-N
XLogP2.93
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine (CID 113292960) is N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine is COc1cc(OC)nc(NCc2cc(Br)cs2)n1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is XMCQQEQDKBVAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S/c1-16-9-4-10(17-2)15-11(14-9)13-5-8-3-7(12)6-18-8/h3-4,6H,5H2,1-2H3,(H,13,14,15).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine?
N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 330.21 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 113292960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).