methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate

C25H22F3N5O2 — CID 56958184

IUPACmethyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c2nc(NCc3ccccc3)nc(N(C)C)c2n1
InChIInChI=1S/C25H22F3N5O2/c1-33(2)22-21-20(31-24(32-22)29-14-15-7-5-4-6-8-15)18(13-19(30-21)23(34)35-3)16-9-11-17(12-10-16)25(26,27)28/h4-13H,14H2,1-3H3,(H,29,31,32)
InChIKeyNIRPDUNIEUXJSY-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.18
Rot. Bonds6

About methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate

methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate (PubChem CID 56958184) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate
PubChem CID56958184
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Namemethyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c2nc(NCc3ccccc3)nc(N(C)C)c2n1
InChIInChI=1S/C25H22F3N5O2/c1-33(2)22-21-20(31-24(32-22)29-14-15-7-5-4-6-8-15)18(13-19(30-21)23(34)35-3)16-9-11-17(12-10-16)25(26,27)28/h4-13H,14H2,1-3H3,(H,29,31,32)
InChIKeyNIRPDUNIEUXJSY-UHFFFAOYSA-N
XLogP5.18
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
4-[[2-Amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoic acid
CID 166627632
Methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
CID 147453813
Methyl 4-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
CID 166629622
DAMPA Methyl Ester
CID 281163
4-[3-(Hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46850921
4-[4-(Hydroxymethyl)phenyl]-8-[2-methoxyethyl(methyl)amino]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869242
8-(Dimethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869243
8-[2-Hydroxyethyl(methyl)amino]-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869244
4-[4-(Hydroxymethyl)phenyl]-8-(2-methoxyethylamino)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869511
8-(2-Hydroxyethylamino)-4-[3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869512
8-(Dimethylamino)-4-[4-fluoro-3-(hydroxymethyl)phenyl]-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869513

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate (CID 56958184) is methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate is COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c2nc(NCc3ccccc3)nc(N(C)C)c2n1.
What is the InChIKey of methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate?
The InChIKey is NIRPDUNIEUXJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-33(2)22-21-20(31-24(32-22)29-14-15-7-5-4-6-8-15)18(13-19(30-21)23(34)35-3)16-9-11-17(12-10-16)25(26,27)28/h4-13H,14H2,1-3H3,(H,29,31,32).
What are the key properties of methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate?
methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate has a molecular weight of 481.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)-4-(dimethylamino)-8-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 56958184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).