2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine

C12H6Cl3N3S — CID 82066169

IUPAC2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESClc1nc(Nc2ccc(Cl)c(Cl)c2)c2ccsc2n1
InChIInChI=1S/C12H6Cl3N3S/c13-8-2-1-6(5-9(8)14)16-10-7-3-4-19-11(7)18-12(15)17-10/h1-5H,(H,16,17,18)
InChIKeyJYYZLAWEBLXFJX-UHFFFAOYSA-N
MW330.63 g/mol
LogP5.40
Rot. Bonds2

About 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine

2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 82066169) has the molecular formula C12H6Cl3N3S and a molecular weight of 330.63 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID82066169
Molecular FormulaC12H6Cl3N3S
Molecular Weight330.63 g/mol
Exact Mass328.93
IUPAC Name2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESClc1nc(Nc2ccc(Cl)c(Cl)c2)c2ccsc2n1
InChIInChI=1S/C12H6Cl3N3S/c13-8-2-1-6(5-9(8)14)16-10-7-3-4-19-11(7)18-12(15)17-10/h1-5H,(H,16,17,18)
InChIKeyJYYZLAWEBLXFJX-UHFFFAOYSA-N
XLogP5.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 82066169) is 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine is Clc1nc(Nc2ccc(Cl)c(Cl)c2)c2ccsc2n1.
What is the InChIKey of 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JYYZLAWEBLXFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3N3S/c13-8-2-1-6(5-9(8)14)16-10-7-3-4-19-11(7)18-12(15)17-10/h1-5H,(H,16,17,18).
What are the key properties of 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine?
2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 330.63 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 82066169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).