6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C20H17ClFN3O2S — CID 53147396

IUPAC6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1
InChIInChI=1S/C20H17ClFN3O2S/c21-17-5-1-14(2-6-17)13-28(26,27)25-10-9-19-16(12-25)11-23-20(24-19)15-3-7-18(22)8-4-15/h1-8,11H,9-10,12-13H2
InChIKeyYZTRWGVHYMHWAO-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.82
Rot. Bonds4

About 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 53147396) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID53147396
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC Name6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1
InChIInChI=1S/C20H17ClFN3O2S/c21-17-5-1-14(2-6-17)13-28(26,27)25-10-9-19-16(12-25)11-23-20(24-19)15-3-7-18(22)8-4-15/h1-8,11H,9-10,12-13H2
InChIKeyYZTRWGVHYMHWAO-UHFFFAOYSA-N
XLogP3.82
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-6-[(phenylsulfonyl)methyl]-2-(3-pyridinyl)pyrimidine
CID 1471755
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(4-pyridinyl)pyrimidine
CID 1475402
13-(4-Chloro-benzenesulfonyl)-4,6,13-triaza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ylamine
CID 16045162
13-(4-Chloro-benzenesulfonyl)-4,6,13-triaza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 46884005
4-(4-chlorophenyl)-N-(1-(methylsulfonyl)piperidin-4-yl)pyrimidin-2-amine
CID 54581026
6-(4-Chloro-3-fluorobenzyl)-2-(4-ethylpiperazino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 20960732
Rel-(5R,8S)-2-(4-fluorophenyl)-10-(propylsulfonyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidine
CID 110196738
Rel-(5R,8S)-10-(ethylsulfonyl)-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidine
CID 110196740
6-[(4-chloro-3-fluorophenyl)methyl]-2-(1-methylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 110240639
4-(4-chlorophenyl)-2-ethyl-6-[(3-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134791554
4-(4-chlorophenyl)-2-ethyl-6-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134794329
4-(4-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54580033

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 53147396) is 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is O=S(=O)(Cc1ccc(Cl)cc1)N1CCc2nc(-c3ccc(F)cc3)ncc2C1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is YZTRWGVHYMHWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c21-17-5-1-14(2-6-17)13-28(26,27)25-10-9-19-16(12-25)11-23-20(24-19)15-3-7-18(22)8-4-15/h1-8,11H,9-10,12-13H2.
What are the key properties of 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 417.89 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 53147396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).