4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine

C12H14N4S — CID 80825322

IUPAC4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
SMILESNc1nccc(NC2CCCc3sccc32)n1
InChIInChI=1S/C12H14N4S/c13-12-14-6-4-11(16-12)15-9-2-1-3-10-8(9)5-7-17-10/h4-7,9H,1-3H2,(H3,13,14,15,16)
InChIKeyXHQLCFTYLNETPD-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.61
Rot. Bonds2

About 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine

4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine (PubChem CID 80825322) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
PubChem CID80825322
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
SMILESNc1nccc(NC2CCCc3sccc32)n1
InChIInChI=1S/C12H14N4S/c13-12-14-6-4-11(16-12)15-9-2-1-3-10-8(9)5-7-17-10/h4-7,9H,1-3H2,(H3,13,14,15,16)
InChIKeyXHQLCFTYLNETPD-UHFFFAOYSA-N
XLogP2.61
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine (CID 80825322) is 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine is Nc1nccc(NC2CCCc3sccc32)n1.
What is the InChIKey of 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
The InChIKey is XHQLCFTYLNETPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c13-12-14-6-4-11(16-12)15-9-2-1-3-10-8(9)5-7-17-10/h4-7,9H,1-3H2,(H3,13,14,15,16).
What are the key properties of 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine has a molecular weight of 246.34 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80825322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).