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

C23H25N9O3 — CID 22142906

IUPAC4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide
SMILESCN(C)CCNC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H25N9O3/c1-31(2)12-11-26-22(33)19-15-29-23(30-21(19)17-5-3-16(13-24)4-6-17)27-10-9-25-20-8-7-18(14-28-20)32(34)35/h3-8,14-15H,9-12H2,1-2H3,(H,25,28)(H,26,33)(H,27,29,30)
InChIKeyVSWSAIGACJEVEY-UHFFFAOYSA-N
MW475.51 g/mol
LogP2.13
Rot. Bonds11

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

4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide (PubChem CID 22142906) has the molecular formula C23H25N9O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide
PubChem CID22142906
Molecular FormulaC23H25N9O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide
SMILESCN(C)CCNC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H25N9O3/c1-31(2)12-11-26-22(33)19-15-29-23(30-21(19)17-5-3-16(13-24)4-6-17)27-10-9-25-20-8-7-18(14-28-20)32(34)35/h3-8,14-15H,9-12H2,1-2H3,(H,25,28)(H,26,33)(H,27,29,30)
InChIKeyVSWSAIGACJEVEY-UHFFFAOYSA-N
XLogP2.13
TPSA162.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.13
H-Bond Donors ≤ 53
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 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide (CID 22142906) is 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide is CN(C)CCNC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide?
The InChIKey is VSWSAIGACJEVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O3/c1-31(2)12-11-26-22(33)19-15-29-23(30-21(19)17-5-3-16(13-24)4-6-17)27-10-9-25-20-8-7-18(14-28-20)32(34)35/h3-8,14-15H,9-12H2,1-2H3,(H,25,28)(H,26,33)(H,27,29,30).
What are the key properties of 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide?
4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 22142906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).