8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one

C39H32F6N8O6 — CID 159435082

IUPAC8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncnc2c1c(NCc1ccccc1OC(F)(F)F)cc(=O)n2O.Cc1ncnc2c1c(NCc1ccccc1OC(F)(F)F)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C23H19F3N4O3.C16H13F3N4O3/c1-15-21-18(27-12-17-9-5-6-10-19(17)33-23(24,25)26)11-20(31)30(22(21)29-14-28-15)32-13-16-7-3-2-4-8-16;1-9-14-11(6-13(24)23(25)15(14)22-8-21-9)20-7-10-4-2-3-5-12(10)26-16(17,18)19/h2-11,14,27H,12-13H2,1H3;2-6,8,20,25H,7H2,1H3
InChIKeyLRMBXANYLPSTDW-UHFFFAOYSA-N
MW822.72 g/mol
LogP7.09
Rot. Bonds11

About 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one

8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159435082) has the molecular formula C39H32F6N8O6 and a molecular weight of 822.72 g/mol. Its IUPAC name is 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID159435082
Molecular FormulaC39H32F6N8O6
Molecular Weight822.72 g/mol
Exact Mass822.23
IUPAC Name8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncnc2c1c(NCc1ccccc1OC(F)(F)F)cc(=O)n2O.Cc1ncnc2c1c(NCc1ccccc1OC(F)(F)F)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C23H19F3N4O3.C16H13F3N4O3/c1-15-21-18(27-12-17-9-5-6-10-19(17)33-23(24,25)26)11-20(31)30(22(21)29-14-28-15)32-13-16-7-3-2-4-8-16;1-9-14-11(6-13(24)23(25)15(14)22-8-21-9)20-7-10-4-2-3-5-12(10)26-16(17,18)19/h2-11,14,27H,12-13H2,1H3;2-6,8,20,25H,7H2,1H3
InChIKeyLRMBXANYLPSTDW-UHFFFAOYSA-N
XLogP7.09
TPSA167.54 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.72
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

5-[[3-(dimethylamino)phenyl]methylamino]-8-hydroxy-4-methylpyrido[2,3-d]pyrimidin-7-one;5-[[3-(dimethylamino)phenyl]methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
CID 158848293
4-ethenyl-8-hydroxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 162563413
ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[(2-methylphenyl)methylamino]-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 160968510
8-hydroxy-4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-5-[(1-methylpiperidin-4-yl)methylamino]-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
CID 157434363
5-hydroxy-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;(4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate;4-methyl-8-phenylmethoxy-5-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 159102710
ethyl 5-[(2-fluorophenyl)methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;5-[(2-fluorophenyl)methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
CID 160780162
1,3,5-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-amine
CID 28664405
3-fluoro-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline
CID 63454704
5-[(4-acetamidophenyl)methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 150571263
2,6-dioxo-3-(phenylmethoxymethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-4-carboxamide
CID 68787934
4-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridin-3-amine
CID 63329883
ethyl 5-[(4-chlorophenyl)methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 123252740

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one (CID 159435082) is 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one is Cc1ncnc2c1c(NCc1ccccc1OC(F)(F)F)cc(=O)n2O.Cc1ncnc2c1c(NCc1ccccc1OC(F)(F)F)cc(=O)n2OCc1ccccc1.
What is the InChIKey of 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LRMBXANYLPSTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3.C16H13F3N4O3/c1-15-21-18(27-12-17-9-5-6-10-19(17)33-23(24,25)26)11-20(31)30(22(21)29-14-28-15)32-13-16-7-3-2-4-8-16;1-9-14-11(6-13(24)23(25)15(14)22-8-21-9)20-7-10-4-2-3-5-12(10)26-16(17,18)19/h2-11,14,27H,12-13H2,1H3;2-6,8,20,25H,7H2,1H3.
What are the key properties of 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 822.72 g/mol, XLogP of 7.09, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one;4-methyl-8-phenylmethoxy-5-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159435082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).