tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C23H23ClF3N5O3 — CID 172584186

IUPACtert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C23H23ClF3N5O3/c1-22(2,3)35-21(33)32-9-15-16(10-32)28-20(24)30-19(15)34-12-13-5-7-14(8-6-13)18-29-17(11-31(18)4)23(25,26)27/h5-8,11H,9-10,12H2,1-4H3
InChIKeyJZOXGRNCAFAFRL-UHFFFAOYSA-N
MW509.92 g/mol
LogP5.38
Rot. Bonds4

About tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 172584186) has the molecular formula C23H23ClF3N5O3 and a molecular weight of 509.92 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID172584186
Molecular FormulaC23H23ClF3N5O3
Molecular Weight509.92 g/mol
Exact Mass509.14
IUPAC Nametert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C23H23ClF3N5O3/c1-22(2,3)35-21(33)32-9-15-16(10-32)28-20(24)30-19(15)34-12-13-5-7-14(8-6-13)18-29-17(11-31(18)4)23(25,26)27/h5-8,11H,9-10,12H2,1-4H3
InChIKeyJZOXGRNCAFAFRL-UHFFFAOYSA-N
XLogP5.38
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.92
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2,5-dichloro-4-methyl-6-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585766
2-chloro-5-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrimidine
CID 172585932
2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5-(trifluoromethyl)pyrimidine
CID 172585539
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
5-chloro-2-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[4,3-d]pyrimidine
CID 172584138
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 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
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
6-chloro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-1,4,6,8(12)-tetraene
CID 166107122
CID 177004734
CID 177004734
tert-butyl 2-chloro-4-phenylmethoxy-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 170555150
2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine
CID 170707534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is Cn1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3c2CN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is JZOXGRNCAFAFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3/c1-22(2,3)35-21(33)32-9-15-16(10-32)28-20(24)30-19(15)34-12-13-5-7-14(8-6-13)18-29-17(11-31(18)4)23(25,26)27/h5-8,11H,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 509.92 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 172584186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).