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

C10H3Cl3FN5S — CID 79076620

IUPAC3,5-dichloro-N-(2-chloro-5-fluoropyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFc1cnc(Cl)nc1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C10H3Cl3FN5S/c11-3-1-4(12)7-8(19-20-18-7)6(3)16-9-5(14)2-15-10(13)17-9/h1-2H,(H,15,16,17)
InChIKeyRTRKAHFNBZSXJP-UHFFFAOYSA-N
MW350.59 g/mol
LogP5.05
Rot. Bonds2

About 3,5-dichloro-N-(2-chloro-5-fluoropyrimidin-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-fluoropyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 79076620) has the molecular formula C10H3Cl3FN5S and a molecular weight of 350.59 g/mol. Its IUPAC name is 3,5-dichloro-N-(2-chloro-5-fluoropyrimidin-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-fluoropyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID79076620
Molecular FormulaC10H3Cl3FN5S
Molecular Weight350.59 g/mol
Exact Mass348.92
IUPAC Name3,5-dichloro-N-(2-chloro-5-fluoropyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFc1cnc(Cl)nc1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C10H3Cl3FN5S/c11-3-1-4(12)7-8(19-20-18-7)6(3)16-9-5(14)2-15-10(13)17-9/h1-2H,(H,15,16,17)
InChIKeyRTRKAHFNBZSXJP-UHFFFAOYSA-N
XLogP5.05
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-dichloro-N-(2-chloro-5-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 79076620) is 3,5-dichloro-N-(2-chloro-5-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is Fc1cnc(Cl)nc1Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-(2-chloro-5-fluoropyrimidin-4-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is RTRKAHFNBZSXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl3FN5S/c11-3-1-4(12)7-8(19-20-18-7)6(3)16-9-5(14)2-15-10(13)17-9/h1-2H,(H,15,16,17).
What are the key properties of 3,5-dichloro-N-(2-chloro-5-fluoropyrimidin-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-fluoropyrimidin-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 350.59 g/mol, XLogP of 5.05, 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-fluoropyrimidin-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 79076620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).