2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H19F3N4OS — CID 24914051

IUPAC2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)CCN(Cc1ccc(-c3cccc(OC(F)(F)F)c3)nc1)C2
InChIInChI=1S/C21H19F3N4OS/c1-30-20-26-11-16-13-28(8-7-19(16)27-20)12-14-5-6-18(25-10-14)15-3-2-4-17(9-15)29-21(22,23)24/h2-6,9-11H,7-8,12-13H2,1H3
InChIKeyURGFDVPVKWUYCC-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.72
Rot. Bonds5

About 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24914051) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24914051
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)CCN(Cc1ccc(-c3cccc(OC(F)(F)F)c3)nc1)C2
InChIInChI=1S/C21H19F3N4OS/c1-30-20-26-11-16-13-28(8-7-19(16)27-20)12-14-5-6-18(25-10-14)15-3-2-4-17(9-15)29-21(22,23)24/h2-6,9-11H,7-8,12-13H2,1H3
InChIKeyURGFDVPVKWUYCC-UHFFFAOYSA-N
XLogP4.72
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[6-(2,3-dimethylphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914429
2-tert-butyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914201
2-cyclopropyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945492
6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915647
6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914311
2-phenyl-6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913972
2-methyl-6-[[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914031
4-[6-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24913983
6-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917578
6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914220
2-methylsulfanyl-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945498
6-[[6-(4-fluorophenyl)-2-pyridinyl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915416

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24914051) is 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CSc1ncc2c(n1)CCN(Cc1ccc(-c3cccc(OC(F)(F)F)c3)nc1)C2.
What is the InChIKey of 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is URGFDVPVKWUYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-30-20-26-11-16-13-28(8-7-19(16)27-20)12-14-5-6-18(25-10-14)15-3-2-4-17(9-15)29-21(22,23)24/h2-6,9-11H,7-8,12-13H2,1H3.
What are the key properties of 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 432.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24914051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).