5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine

C8H6Cl2FN3S — CID 172607543

IUPAC5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)=C(F)C(Cl)NC=2Cl
InChIInChI=1S/C8H6Cl2FN3S/c1-15-8-12-2-3-5(13-8)4(11)7(10)14-6(3)9/h2,7,14H,1H3
InChIKeyQFECKJHEICINJC-UHFFFAOYSA-N
MW266.13 g/mol
LogP0.75
Rot. Bonds1

About 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine

5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine (PubChem CID 172607543) has the molecular formula C8H6Cl2FN3S and a molecular weight of 266.13 g/mol. Its IUPAC name is 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine
PubChem CID172607543
Molecular FormulaC8H6Cl2FN3S
Molecular Weight266.13 g/mol
Exact Mass264.96
IUPAC Name5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)=C(F)C(Cl)NC=2Cl
InChIInChI=1S/C8H6Cl2FN3S/c1-15-8-12-2-3-5(13-8)4(11)7(10)14-6(3)9/h2,7,14H,1H3
InChIKeyQFECKJHEICINJC-UHFFFAOYSA-N
XLogP0.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-methylsulfanyl-5H-pyrrolo[3,2-d]pyrimidine
CID 139269700
5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine
CID 54083131
5-fluoro-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 21077592
5-bromo-4-fluoro-2-methylsulfanylpyrimidine
CID 167727810
5-methyl-2,4-bis(methylsulfanyl)pyrimidine
CID 11401210
8-bromo-2-methylsulfanyl-6,7-dihydropyrido[3,2-d]pyrimidine
CID 166983731
5-chloro-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine;2,5-dichloro-4-(trifluoromethyl)pyrimidine
CID 157221631
2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethanamine
CID 83852150
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-cyclopropylamino]acetic acid
CID 54945742
5-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 102684235
2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methylpropanal
CID 143911414
8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile
CID 138518561

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine?
The IUPAC name of 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine (CID 172607543) is 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine is CSc1ncc2c(n1)=C(F)C(Cl)NC=2Cl.
What is the InChIKey of 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine?
The InChIKey is QFECKJHEICINJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2FN3S/c1-15-8-12-2-3-5(13-8)4(11)7(10)14-6(3)9/h2,7,14H,1H3.
What are the key properties of 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine?
5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine has a molecular weight of 266.13 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-8-fluoro-2-methylsulfanyl-6,7-dihydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 172607543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).