2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine

C12H11Cl2N3S — CID 106194025

IUPAC2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESClc1ncc(Cl)c(NCc2cc3c(s2)CCC3)n1
InChIInChI=1S/C12H11Cl2N3S/c13-9-6-16-12(14)17-11(9)15-5-8-4-7-2-1-3-10(7)18-8/h4,6H,1-3,5H2,(H,15,16,17)
InChIKeyWGBDKRFVXBZGNS-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.95
Rot. Bonds3

About 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine

2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine (PubChem CID 106194025) has the molecular formula C12H11Cl2N3S and a molecular weight of 300.21 g/mol. Its IUPAC name is 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine
PubChem CID106194025
Molecular FormulaC12H11Cl2N3S
Molecular Weight300.21 g/mol
Exact Mass299.01
IUPAC Name2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESClc1ncc(Cl)c(NCc2cc3c(s2)CCC3)n1
InChIInChI=1S/C12H11Cl2N3S/c13-9-6-16-12(14)17-11(9)15-5-8-4-7-2-1-3-10(7)18-8/h4,6H,1-3,5H2,(H,15,16,17)
InChIKeyWGBDKRFVXBZGNS-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine (CID 106194025) is 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine is Clc1ncc(Cl)c(NCc2cc3c(s2)CCC3)n1.
What is the InChIKey of 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is WGBDKRFVXBZGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3S/c13-9-6-16-12(14)17-11(9)15-5-8-4-7-2-1-3-10(7)18-8/h4,6H,1-3,5H2,(H,15,16,17).
What are the key properties of 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine?
2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 300.21 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 106194025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).