ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C24H28N6O4 — CID 22142414

IUPACethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H28N6O4/c1-5-34-22(31)19-15-28-23(26-13-12-25-20-11-10-18(14-27-20)30(32)33)29-21(19)16-6-8-17(9-7-16)24(2,3)4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,27)(H,26,28,29)
InChIKeyQFECVFSALOTGRR-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.45
Rot. Bonds9

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

ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142414) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID22142414
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Nameethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H28N6O4/c1-5-34-22(31)19-15-28-23(26-13-12-25-20-11-10-18(14-27-20)30(32)33)29-21(19)16-6-8-17(9-7-16)24(2,3)4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,27)(H,26,28,29)
InChIKeyQFECVFSALOTGRR-UHFFFAOYSA-N
XLogP4.45
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22142414) is ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is QFECVFSALOTGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-5-34-22(31)19-15-28-23(26-13-12-25-20-11-10-18(14-27-20)30(32)33)29-21(19)16-6-8-17(9-7-16)24(2,3)4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,27)(H,26,28,29).
What are the key properties of ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-tert-butylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).