tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C24H26N6O5 — CID 67285760

IUPACtert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCn1c2c(c(Cc3cccc([N+](=O)[O-])c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H26N6O5/c1-24(2,3)35-23(32)29-11-9-18-19(21(29)31)16(13-14-6-5-7-15(12-14)30(33)34)20(28(18)4)17-8-10-26-22(25)27-17/h5-8,10,12H,9,11,13H2,1-4H3,(H2,25,26,27)
InChIKeyORFXQWSGTPBBKM-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 67285760) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID67285760
Molecular FormulaC24H26N6O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCn1c2c(c(Cc3cccc([N+](=O)[O-])c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C24H26N6O5/c1-24(2,3)35-23(32)29-11-9-18-19(21(29)31)16(13-14-6-5-7-15(12-14)30(33)34)20(28(18)4)17-8-10-26-22(25)27-17/h5-8,10,12H,9,11,13H2,1-4H3,(H2,25,26,27)
InChIKeyORFXQWSGTPBBKM-UHFFFAOYSA-N
XLogP3.50
TPSA146.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 67285760) is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c2c(c(Cc3cccc([N+](=O)[O-])c3)c1-c1ccnc(N)n1)C(=O)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is ORFXQWSGTPBBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-24(2,3)35-23(32)29-11-9-18-19(21(29)31)16(13-14-6-5-7-15(12-14)30(33)34)20(28(18)4)17-8-10-26-22(25)27-17/h5-8,10,12H,9,11,13H2,1-4H3,(H2,25,26,27).
What are the key properties of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 67285760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).