tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C25H29F3N6O2 — CID 172584035

IUPACtert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(NCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C25H29F3N6O2/c1-15-30-19-10-11-34(23(35)36-24(2,3)4)13-18(19)21(31-15)29-12-16-6-8-17(9-7-16)22-32-20(14-33(22)5)25(26,27)28/h6-9,14H,10-13H2,1-5H3,(H,29,30,31)
InChIKeyOTWHSUZTVHZPHL-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 172584035) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID172584035
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Nametert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(NCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C25H29F3N6O2/c1-15-30-19-10-11-34(23(35)36-24(2,3)4)13-18(19)21(31-15)29-12-16-6-8-17(9-7-16)22-32-20(14-33(22)5)25(26,27)28/h6-9,14H,10-13H2,1-5H3,(H,29,30,31)
InChIKeyOTWHSUZTVHZPHL-UHFFFAOYSA-N
XLogP5.11
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 172584004
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 172584186
tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 143767824
ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate
CID 167494720
tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 69158608
tert-butyl 2-tert-butyl-4-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66616460
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166476469
tert-butyl 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidin-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 172585876
4-(benzylamino)-2-methyl-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 56896743
1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 118978304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 172584035) is tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is Cc1nc2c(c(NCc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is OTWHSUZTVHZPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-15-30-19-10-11-34(23(35)36-24(2,3)4)13-18(19)21(31-15)29-12-16-6-8-17(9-7-16)22-32-20(14-33(22)5)25(26,27)28/h6-9,14H,10-13H2,1-5H3,(H,29,30,31).
What are the key properties of tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 502.54 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 172584035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).