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

C13H10Cl2N4S — CID 115981921

IUPAC3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCc1cccnc1CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C13H10Cl2N4S/c1-7-3-2-4-16-10(7)6-17-11-8(14)5-9(15)12-13(11)19-20-18-12/h2-5,17H,6H2,1H3
InChIKeyARUWBCWZVPWCLQ-UHFFFAOYSA-N
MW325.22 g/mol
LogP5.04
Rot. Bonds3

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

3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 115981921) has the molecular formula C13H10Cl2N4S and a molecular weight of 325.22 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-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-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID115981921
Molecular FormulaC13H10Cl2N4S
Molecular Weight325.22 g/mol
Exact Mass324.00
IUPAC Name3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCc1cccnc1CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C13H10Cl2N4S/c1-7-3-2-4-16-10(7)6-17-11-8(14)5-9(15)12-13(11)19-20-18-12/h2-5,17H,6H2,1H3
InChIKeyARUWBCWZVPWCLQ-UHFFFAOYSA-N
XLogP5.04
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.22
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3,5-dichloro-2-N-ethyl-6-N-[(3-methyl-2-pyridinyl)methyl]pyridine-2,6-diamine
CID 102758257
3,5-dichloro-6-N-[(3-methyl-2-pyridinyl)methyl]pyridine-2,6-diamine
CID 102758255
2,4,6-tribromo-N-[(3-methyl-2-pyridinyl)methyl]aniline
CID 112650051
3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]pyridin-2-amine
CID 63306272
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 115938086
N-[(3-methyl-2-pyridinyl)methyl]thiophen-3-amine
CID 112650234
1-(2-chloro-6-methylsulfonylphenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 83167952
5-chloro-2-(cyclopropylmethyl)-4-[(3-methyl-2-pyridinyl)methylamino]pyridazin-3-one
CID 114437860
5-chloro-N-[(3-methyl-2-pyridinyl)methyl]pyrimidin-4-amine
CID 105369414
2-chloro-6-[(3-methyl-2-pyridinyl)methylamino]benzonitrile
CID 63306219
4-chloro-2-methoxy-5-methyl-N-[(3-methyl-2-pyridinyl)methyl]aniline
CID 112649973
2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methylbenzonitrile
CID 107106985

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-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-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 115981921) is 3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-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-[(3-methyl-2-pyridinyl)methyl]-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-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is Cc1cccnc1CNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is ARUWBCWZVPWCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4S/c1-7-3-2-4-16-10(7)6-17-11-8(14)5-9(15)12-13(11)19-20-18-12/h2-5,17H,6H2,1H3.
What are the key properties of 3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 325.22 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 115981921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).