1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide

C22H19F3N4O2S — CID 157163319

IUPAC1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide
SMILESCc1ncc2c(n1)CCN(c1cccc(C(=O)Cc3cccc(C(F)(F)F)c3)n1)C2.O=S
InChIInChI=1S/C22H19F3N4O.OS/c1-14-26-12-16-13-29(9-8-18(16)27-14)21-7-3-6-19(28-21)20(30)11-15-4-2-5-17(10-15)22(23,24)25;1-2/h2-7,10,12H,8-9,11,13H2,1H3;
InChIKeyAMPVHDYOVJKGQP-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.85
Rot. Bonds4

About 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide

1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide (PubChem CID 157163319) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide.

Molecular Properties

Compound Name1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide
PubChem CID157163319
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide
SMILESCc1ncc2c(n1)CCN(c1cccc(C(=O)Cc3cccc(C(F)(F)F)c3)n1)C2.O=S
InChIInChI=1S/C22H19F3N4O.OS/c1-14-26-12-16-13-29(9-8-18(16)27-14)21-7-3-6-19(28-21)20(30)11-15-4-2-5-17(10-15)22(23,24)25;1-2/h2-7,10,12H,8-9,11,13H2,1H3;
InChIKeyAMPVHDYOVJKGQP-UHFFFAOYSA-N
XLogP3.85
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide with MolForge

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Related Compounds

1-[4-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-6-methyl-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 147862763
1-[1-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)isoquinolin-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 158822603
1-[2-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-2-(4-propan-2-ylphenyl)ethanone
CID 159562255
1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102949993
1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67355830
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554
2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 154834070
2-methyl-6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-phenylpyrimidin-4-one
CID 166284104
4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 71735692
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 7347657
1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102802687
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122342077

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide?
The IUPAC name of 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide (CID 157163319) is 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide.
What is the SMILES notation for 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide?
The canonical SMILES for 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide is Cc1ncc2c(n1)CCN(c1cccc(C(=O)Cc3cccc(C(F)(F)F)c3)n1)C2.O=S.
What is the InChIKey of 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide?
The InChIKey is AMPVHDYOVJKGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O.OS/c1-14-26-12-16-13-29(9-8-18(16)27-14)21-7-3-6-19(28-21)20(30)11-15-4-2-5-17(10-15)22(23,24)25;1-2/h2-7,10,12H,8-9,11,13H2,1H3;.
What are the key properties of 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide?
1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide has a molecular weight of 460.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone;sulfur monoxide is sourced from PubChem (CID 157163319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).