4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

C23H21F3N4OS — CID 71735692

IUPAC4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCSc1ncc2c(n1)CCN(c1cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc1C)C2
InChIInChI=1S/C23H21F3N4OS/c1-14-6-7-15(21(31)28-18-5-3-4-17(11-18)23(24,25)26)10-20(14)30-9-8-19-16(13-30)12-27-22(29-19)32-2/h3-7,10-12H,8-9,13H2,1-2H3,(H,28,31)
InChIKeyVRLCFROVLGMZQU-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.34
Rot. Bonds4

About 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71735692) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID71735692
Molecular FormulaC23H21F3N4OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC Name4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCSc1ncc2c(n1)CCN(c1cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc1C)C2
InChIInChI=1S/C23H21F3N4OS/c1-14-6-7-15(21(31)28-18-5-3-4-17(11-18)23(24,25)26)10-20(14)30-9-8-19-16(13-30)12-27-22(29-19)32-2/h3-7,10-12H,8-9,13H2,1-2H3,(H,28,31)
InChIKeyVRLCFROVLGMZQU-UHFFFAOYSA-N
XLogP5.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[2-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 140787398
N-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-pyrrolidin-1-ylbenzamide
CID 71183755
4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 158459326
N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 71203273
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109172440
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761614
4-methyl-3-piperidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4798285
N-[3-[2-(1-hydroxypropan-2-ylamino)-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 140862272
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
2-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 20959316

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 71735692) is 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is CSc1ncc2c(n1)CCN(c1cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc1C)C2.
What is the InChIKey of 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VRLCFROVLGMZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4OS/c1-14-6-7-15(21(31)28-18-5-3-4-17(11-18)23(24,25)26)10-20(14)30-9-8-19-16(13-30)12-27-22(29-19)32-2/h3-7,10-12H,8-9,13H2,1-2H3,(H,28,31).
What are the key properties of 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 458.51 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71735692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).