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

C23H24N8O4 — CID 22143040

IUPAC2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCN(C)CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H24N8O4/c1-30(2)11-12-35-22(32)19-15-28-23(29-21(19)17-5-3-16(13-24)4-6-17)26-10-9-25-20-8-7-18(14-27-20)31(33)34/h3-8,14-15H,9-12H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyXYXDXZXZMSUIQO-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.56
Rot. Bonds11

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

2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 22143040) has the molecular formula C23H24N8O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID22143040
Molecular FormulaC23H24N8O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCN(C)CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H24N8O4/c1-30(2)11-12-35-22(32)19-15-28-23(29-21(19)17-5-3-16(13-24)4-6-17)26-10-9-25-20-8-7-18(14-27-20)31(33)34/h3-8,14-15H,9-12H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyXYXDXZXZMSUIQO-UHFFFAOYSA-N
XLogP2.56
TPSA159.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 22143040) is 2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CN(C)CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is XYXDXZXZMSUIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O4/c1-30(2)11-12-35-22(32)19-15-28-23(29-21(19)17-5-3-16(13-24)4-6-17)26-10-9-25-20-8-7-18(14-27-20)31(33)34/h3-8,14-15H,9-12H2,1-2H3,(H,25,27)(H,26,28,29).
What are the key properties of 2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22143040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).