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

C26H24N6O4 — CID 22142378

IUPACethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H24N6O4/c1-2-36-25(33)22-17-30-26(28-15-14-27-23-13-12-21(16-29-23)32(34)35)31-24(22)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,16-17H,2,14-15H2,1H3,(H,27,29)(H,28,30,31)
InChIKeyHEXGXTXCIHRRSX-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.81
Rot. Bonds10

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

ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate (PubChem CID 22142378) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate
PubChem CID22142378
Molecular FormulaC26H24N6O4
Molecular Weight484.52 g/mol
Exact Mass484.19
IUPAC Nameethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H24N6O4/c1-2-36-25(33)22-17-30-26(28-15-14-27-23-13-12-21(16-29-23)32(34)35)31-24(22)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,16-17H,2,14-15H2,1H3,(H,27,29)(H,28,30,31)
InChIKeyHEXGXTXCIHRRSX-UHFFFAOYSA-N
XLogP4.81
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.81
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 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate (CID 22142378) is ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate?
The InChIKey is HEXGXTXCIHRRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-2-36-25(33)22-17-30-26(28-15-14-27-23-13-12-21(16-29-23)32(34)35)31-24(22)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-13,16-17H,2,14-15H2,1H3,(H,27,29)(H,28,30,31).
What are the key properties of ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate?
ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate has a molecular weight of 484.52 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-phenylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22142378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).