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

C11H6Cl3N5S — CID 79073212

IUPAC3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCc1cnc(Cl)nc1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H6Cl3N5S/c1-4-3-15-11(14)17-10(4)16-7-5(12)2-6(13)8-9(7)19-20-18-8/h2-3H,1H3,(H,15,16,17)
InChIKeyKACWYPLXYJVVHW-UHFFFAOYSA-N
MW346.63 g/mol
LogP5.22
Rot. Bonds2

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

3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 79073212) has the molecular formula C11H6Cl3N5S and a molecular weight of 346.63 g/mol. Its IUPAC name is 3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

Compound Name3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID79073212
Molecular FormulaC11H6Cl3N5S
Molecular Weight346.63 g/mol
Exact Mass344.94
IUPAC Name3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCc1cnc(Cl)nc1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C11H6Cl3N5S/c1-4-3-15-11(14)17-10(4)16-7-5(12)2-6(13)8-9(7)19-20-18-8/h2-3H,1H3,(H,15,16,17)
InChIKeyKACWYPLXYJVVHW-UHFFFAOYSA-N
XLogP5.22
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The IUPAC name of 3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 79073212) is 3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.
What is the SMILES notation for 3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The canonical SMILES for 3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is Cc1cnc(Cl)nc1Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is KACWYPLXYJVVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3N5S/c1-4-3-15-11(14)17-10(4)16-7-5(12)2-6(13)8-9(7)19-20-18-8/h2-3H,1H3,(H,15,16,17).
What are the key properties of 3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 346.63 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(2-chloro-5-methylpyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 79073212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).