2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C21H18BrN3S — CID 91964603

IUPAC2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(Cc3ccccc3)nc(Nc3ccc(Br)cc3)c2c1C
InChIInChI=1S/C21H18BrN3S/c1-13-14(2)26-21-19(13)20(23-17-10-8-16(22)9-11-17)24-18(25-21)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,24,25)
InChIKeyPLMPKAYDZDCIGQ-UHFFFAOYSA-N
MW424.37 g/mol
LogP6.41
Rot. Bonds4

About 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 91964603) has the molecular formula C21H18BrN3S and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID91964603
Molecular FormulaC21H18BrN3S
Molecular Weight424.37 g/mol
Exact Mass423.04
IUPAC Name2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(Cc3ccccc3)nc(Nc3ccc(Br)cc3)c2c1C
InChIInChI=1S/C21H18BrN3S/c1-13-14(2)26-21-19(13)20(23-17-10-8-16(22)9-11-17)24-18(25-21)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,24,25)
InChIKeyPLMPKAYDZDCIGQ-UHFFFAOYSA-N
XLogP6.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 91964603) is 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(Cc3ccccc3)nc(Nc3ccc(Br)cc3)c2c1C.
What is the InChIKey of 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PLMPKAYDZDCIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3S/c1-13-14(2)26-21-19(13)20(23-17-10-8-16(22)9-11-17)24-18(25-21)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,24,25).
What are the key properties of 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 424.37 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91964603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).