2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine

C13H16BrN3S — CID 63481025

IUPAC2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Br)cs2)nc(C)c1C(C)C
InChIInChI=1S/C13H16BrN3S/c1-7(2)11-8(3)16-12(17-13(11)15-4)10-5-9(14)6-18-10/h5-7H,1-4H3,(H,15,16,17)
InChIKeyQROWPGVCYWKMPH-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.44
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine

2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine (PubChem CID 63481025) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine
PubChem CID63481025
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine
SMILESCNc1nc(-c2cc(Br)cs2)nc(C)c1C(C)C
InChIInChI=1S/C13H16BrN3S/c1-7(2)11-8(3)16-12(17-13(11)15-4)10-5-9(14)6-18-10/h5-7H,1-4H3,(H,15,16,17)
InChIKeyQROWPGVCYWKMPH-UHFFFAOYSA-N
XLogP4.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine (CID 63481025) is 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine is CNc1nc(-c2cc(Br)cs2)nc(C)c1C(C)C.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is QROWPGVCYWKMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-7(2)11-8(3)16-12(17-13(11)15-4)10-5-9(14)6-18-10/h5-7H,1-4H3,(H,15,16,17).
What are the key properties of 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine?
2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 326.26 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 63481025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).