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

C21H17Cl2N3S — CID 91964768

IUPAC2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(Nc3cc(Cl)ccc3Cl)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H17Cl2N3S/c1-2-15-12-16-20(24-18-11-14(22)8-9-17(18)23)25-19(26-21(16)27-15)10-13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,24,25,26)
InChIKeySQWVIRNUCMUPJS-UHFFFAOYSA-N
MW414.36 g/mol
LogP6.89
Rot. Bonds5

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

2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 91964768) has the molecular formula C21H17Cl2N3S and a molecular weight of 414.36 g/mol. Its IUPAC name is 2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID91964768
Molecular FormulaC21H17Cl2N3S
Molecular Weight414.36 g/mol
Exact Mass413.05
IUPAC Name2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(Nc3cc(Cl)ccc3Cl)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H17Cl2N3S/c1-2-15-12-16-20(24-18-11-14(22)8-9-17(18)23)25-19(26-21(16)27-15)10-13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,24,25,26)
InChIKeySQWVIRNUCMUPJS-UHFFFAOYSA-N
XLogP6.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine (CID 91964768) is 2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(Nc3cc(Cl)ccc3Cl)nc(Cc3ccccc3)nc2s1.
What is the InChIKey of 2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SQWVIRNUCMUPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3S/c1-2-15-12-16-20(24-18-11-14(22)8-9-17(18)23)25-19(26-21(16)27-15)10-13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3,(H,24,25,26).
What are the key properties of 2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine?
2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 414.36 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91964768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).