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

C12H16N6S — CID 80919316

IUPAC6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
SMILESNNc1cc(NC2CCCc3sccc32)nc(N)n1
InChIInChI=1S/C12H16N6S/c13-12-16-10(6-11(17-12)18-14)15-8-2-1-3-9-7(8)4-5-19-9/h4-6,8H,1-3,14H2,(H4,13,15,16,17,18)
InChIKeyQVEQJHNNLKTUJC-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.90
Rot. Bonds3

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

6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine (PubChem CID 80919316) has the molecular formula C12H16N6S and a molecular weight of 276.37 g/mol. Its IUPAC name is 6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
PubChem CID80919316
Molecular FormulaC12H16N6S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
SMILESNNc1cc(NC2CCCc3sccc32)nc(N)n1
InChIInChI=1S/C12H16N6S/c13-12-16-10(6-11(17-12)18-14)15-8-2-1-3-9-7(8)4-5-19-9/h4-6,8H,1-3,14H2,(H4,13,15,16,17,18)
InChIKeyQVEQJHNNLKTUJC-UHFFFAOYSA-N
XLogP1.90
TPSA101.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-hydrazinyl-2-methylsulfanyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-4-amine
CID 80918851
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80825322
3,5-dichloro-6-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 102761994
5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824799
5-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824547
6-ethoxy-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridine-2,5-diamine
CID 62840803
2-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thieno[2,3-d]pyrimidin-4-amine
CID 103333485
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
CID 62840971
1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrazol-3-amine
CID 62841267
2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine
CID 62841665
2-N,2-N-dimethyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 64830473
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451

Frequently Asked Questions

What is the IUPAC name of 6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine (CID 80919316) is 6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine is NNc1cc(NC2CCCc3sccc32)nc(N)n1.
What is the InChIKey of 6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
The InChIKey is QVEQJHNNLKTUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6S/c13-12-16-10(6-11(17-12)18-14)15-8-2-1-3-9-7(8)4-5-19-9/h4-6,8H,1-3,14H2,(H4,13,15,16,17,18).
What are the key properties of 6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine?
6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine has a molecular weight of 276.37 g/mol, XLogP of 1.90, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80919316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).