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

C12H12BrN3S — CID 106194029

IUPAC6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESBrc1cc(NCc2cc3c(s2)CCC3)ncn1
InChIInChI=1S/C12H12BrN3S/c13-11-5-12(16-7-15-11)14-6-9-4-8-2-1-3-10(8)17-9/h4-5,7H,1-3,6H2,(H,14,15,16)
InChIKeyDKNNKASCQBFAHS-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.40
Rot. Bonds3

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

6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine (PubChem CID 106194029) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine
PubChem CID106194029
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESBrc1cc(NCc2cc3c(s2)CCC3)ncn1
InChIInChI=1S/C12H12BrN3S/c13-11-5-12(16-7-15-11)14-6-9-4-8-2-1-3-10(8)17-9/h4-5,7H,1-3,6H2,(H,14,15,16)
InChIKeyDKNNKASCQBFAHS-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine (CID 106194029) is 6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine is Brc1cc(NCc2cc3c(s2)CCC3)ncn1.
What is the InChIKey of 6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is DKNNKASCQBFAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c13-11-5-12(16-7-15-11)14-6-9-4-8-2-1-3-10(8)17-9/h4-5,7H,1-3,6H2,(H,14,15,16).
What are the key properties of 6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine?
6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 310.22 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 106194029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).