2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine

C7H5Cl2N7S — CID 81036406

IUPAC2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2nc(Cl)nnc2Cl)n1
InChIInChI=1S/C7H5Cl2N7S/c8-4-5(14-6(9)16-15-4)17-7-12-2(10)1-3(11)13-7/h1H,(H4,10,11,12,13)
InChIKeyNJMOHPKNHQKQFX-UHFFFAOYSA-N
MW290.14 g/mol
LogP1.28
Rot. Bonds2

About 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine

2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine (PubChem CID 81036406) has the molecular formula C7H5Cl2N7S and a molecular weight of 290.14 g/mol. Its IUPAC name is 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine
PubChem CID81036406
Molecular FormulaC7H5Cl2N7S
Molecular Weight290.14 g/mol
Exact Mass288.97
IUPAC Name2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2nc(Cl)nnc2Cl)n1
InChIInChI=1S/C7H5Cl2N7S/c8-4-5(14-6(9)16-15-4)17-7-12-2(10)1-3(11)13-7/h1H,(H4,10,11,12,13)
InChIKeyNJMOHPKNHQKQFX-UHFFFAOYSA-N
XLogP1.28
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine (CID 81036406) is 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(Sc2nc(Cl)nnc2Cl)n1.
What is the InChIKey of 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine?
The InChIKey is NJMOHPKNHQKQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N7S/c8-4-5(14-6(9)16-15-4)17-7-12-2(10)1-3(11)13-7/h1H,(H4,10,11,12,13).
What are the key properties of 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine?
2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine has a molecular weight of 290.14 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-1,2,4-triazin-5-yl)sulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 81036406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).