tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C23H23N7O4 — CID 22142642

IUPACtert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H23N7O4/c1-23(2,3)34-21(31)18-14-28-22(29-20(18)16-6-4-15(12-24)5-7-16)26-11-10-25-19-9-8-17(13-27-19)30(32)33/h4-9,13-14H,10-11H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKeyPRDGANPOVQYZOX-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.80
Rot. Bonds8

About tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142642) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID22142642
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Nametert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H23N7O4/c1-23(2,3)34-21(31)18-14-28-22(29-20(18)16-6-4-15(12-24)5-7-16)26-11-10-25-19-9-8-17(13-27-19)30(32)33/h4-9,13-14H,10-11H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKeyPRDGANPOVQYZOX-UHFFFAOYSA-N
XLogP3.80
TPSA155.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22142642) is tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CC(C)(C)OC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is PRDGANPOVQYZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-23(2,3)34-21(31)18-14-28-22(29-20(18)16-6-4-15(12-24)5-7-16)26-11-10-25-19-9-8-17(13-27-19)30(32)33/h4-9,13-14H,10-11H2,1-3H3,(H,25,27)(H,26,28,29).
What are the key properties of tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 461.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).