5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

C13H11Cl2FN4S — CID 170554101

IUPAC5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CC=CCC2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C13H11Cl2FN4S/c1-21-13-17-9-7(10(14)18-11(15)8(9)16)12(19-13)20-5-3-2-4-6-20/h2-3H,4-6H2,1H3
InChIKeyKGULHSVXYJLAFP-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.96
Rot. Bonds2

About 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 170554101) has the molecular formula C13H11Cl2FN4S and a molecular weight of 345.23 g/mol. Its IUPAC name is 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID170554101
Molecular FormulaC13H11Cl2FN4S
Molecular Weight345.23 g/mol
Exact Mass344.01
IUPAC Name5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CC=CCC2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C13H11Cl2FN4S/c1-21-13-17-9-7(10(14)18-11(15)8(9)16)12(19-13)20-5-3-2-4-6-20/h2-3H,4-6H2,1H3
InChIKeyKGULHSVXYJLAFP-UHFFFAOYSA-N
XLogP3.96
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 170554101) is 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(N2CC=CCC2)c2c(Cl)nc(Cl)c(F)c2n1.
What is the InChIKey of 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is KGULHSVXYJLAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN4S/c1-21-13-17-9-7(10(14)18-11(15)8(9)16)12(19-13)20-5-3-2-4-6-20/h2-3H,4-6H2,1H3.
What are the key properties of 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 345.23 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-(3,6-dihydro-2H-pyridin-1-yl)-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170554101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).