5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine

C10H5Cl3N6S — CID 80843556

IUPAC5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cl)c(Nc2c(Cl)cc(Cl)c3c2N=S=N3)n1
InChIInChI=1S/C10H5Cl3N6S/c11-3-1-4(12)7-8(19-20-18-7)6(3)16-9-5(13)2-15-10(14)17-9/h1-2H,(H3,14,15,16,17)
InChIKeyDVMRUXXJUSRZNZ-UHFFFAOYSA-N
MW347.62 g/mol
LogP4.49
Rot. Bonds2

About 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine

5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine (PubChem CID 80843556) has the molecular formula C10H5Cl3N6S and a molecular weight of 347.62 g/mol. Its IUPAC name is 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine
PubChem CID80843556
Molecular FormulaC10H5Cl3N6S
Molecular Weight347.62 g/mol
Exact Mass345.94
IUPAC Name5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cl)c(Nc2c(Cl)cc(Cl)c3c2N=S=N3)n1
InChIInChI=1S/C10H5Cl3N6S/c11-3-1-4(12)7-8(19-20-18-7)6(3)16-9-5(13)2-15-10(14)17-9/h1-2H,(H3,14,15,16,17)
InChIKeyDVMRUXXJUSRZNZ-UHFFFAOYSA-N
XLogP4.49
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine (CID 80843556) is 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine is Nc1ncc(Cl)c(Nc2c(Cl)cc(Cl)c3c2N=S=N3)n1.
What is the InChIKey of 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine?
The InChIKey is DVMRUXXJUSRZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3N6S/c11-3-1-4(12)7-8(19-20-18-7)6(3)16-9-5(13)2-15-10(14)17-9/h1-2H,(H3,14,15,16,17).
What are the key properties of 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine?
5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine has a molecular weight of 347.62 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80843556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).