tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C19H19ClF3N5O4 — CID 166476469

IUPACtert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(NCc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C19H19ClF3N5O4/c1-18(2,3)32-17(29)27-8-13-14(9-27)25-16(20)26-15(13)24-7-10-4-11(19(21,22)23)6-12(5-10)28(30)31/h4-6H,7-9H2,1-3H3,(H,24,25,26)
InChIKeyPRJFIUCGKDVJEF-UHFFFAOYSA-N
MW473.84 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 166476469) has the molecular formula C19H19ClF3N5O4 and a molecular weight of 473.84 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID166476469
Molecular FormulaC19H19ClF3N5O4
Molecular Weight473.84 g/mol
Exact Mass473.11
IUPAC Nametert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(NCc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C19H19ClF3N5O4/c1-18(2,3)32-17(29)27-8-13-14(9-27)25-16(20)26-15(13)24-7-10-4-11(19(21,22)23)6-12(5-10)28(30)31/h4-6H,7-9H2,1-3H3,(H,24,25,26)
InChIKeyPRJFIUCGKDVJEF-UHFFFAOYSA-N
XLogP4.92
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.84
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 166476469) is tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(NCc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2C1.
What is the InChIKey of tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is PRJFIUCGKDVJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5O4/c1-18(2,3)32-17(29)27-8-13-14(9-27)25-16(20)26-15(13)24-7-10-4-11(19(21,22)23)6-12(5-10)28(30)31/h4-6H,7-9H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 473.84 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166476469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).