6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine

C19H18Cl3N5S — CID 10204519

IUPAC6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC=CCN(CC=C)c1nc(C)nc2c1c(SC)nn2-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3N5S/c1-5-7-26(8-6-2)17-15-18(24-11(3)23-17)27(25-19(15)28-4)16-13(21)9-12(20)10-14(16)22/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyGPDLYKPWQRWBBO-UHFFFAOYSA-N
MW454.81 g/mol
LogP5.98
Rot. Bonds7

About 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine

6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 10204519) has the molecular formula C19H18Cl3N5S and a molecular weight of 454.81 g/mol. Its IUPAC name is 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID10204519
Molecular FormulaC19H18Cl3N5S
Molecular Weight454.81 g/mol
Exact Mass453.03
IUPAC Name6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC=CCN(CC=C)c1nc(C)nc2c1c(SC)nn2-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3N5S/c1-5-7-26(8-6-2)17-15-18(24-11(3)23-17)27(25-19(15)28-4)16-13(21)9-12(20)10-14(16)22/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyGPDLYKPWQRWBBO-UHFFFAOYSA-N
XLogP5.98
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine (CID 10204519) is 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine is C=CCN(CC=C)c1nc(C)nc2c1c(SC)nn2-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is GPDLYKPWQRWBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N5S/c1-5-7-26(8-6-2)17-15-18(24-11(3)23-17)27(25-19(15)28-4)16-13(21)9-12(20)10-14(16)22/h5-6,9-10H,1-2,7-8H2,3-4H3.
What are the key properties of 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine?
6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 454.81 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 10204519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).