ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C23H23N7O4 — CID 22142709

IUPACethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H23N7O4/c1-3-18-20(22(31)34-4-2)21(16-7-5-15(13-24)6-8-16)29-23(28-18)26-12-11-25-19-10-9-17(14-27-19)30(32)33/h5-10,14H,3-4,11-12H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyCJZNVPSRDROSIK-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.58
Rot. Bonds10

About ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142709) has the molecular formula C23H23N7O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID22142709
Molecular FormulaC23H23N7O4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Nameethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H23N7O4/c1-3-18-20(22(31)34-4-2)21(16-7-5-15(13-24)6-8-16)29-23(28-18)26-12-11-25-19-10-9-17(14-27-19)30(32)33/h5-10,14H,3-4,11-12H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyCJZNVPSRDROSIK-UHFFFAOYSA-N
XLogP3.58
TPSA155.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.58
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 ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22142709) is ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1c(CC)nc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is CJZNVPSRDROSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O4/c1-3-18-20(22(31)34-4-2)21(16-7-5-15(13-24)6-8-16)29-23(28-18)26-12-11-25-19-10-9-17(14-27-19)30(32)33/h5-10,14H,3-4,11-12H2,1-2H3,(H,25,27)(H,26,28,29).
What are the key properties of ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 461.48 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).