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

C19H16N8O3 — CID 22142553

IUPAC4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(N)=O)cc1
InChIInChI=1S/C19H16N8O3/c20-9-12-1-3-13(4-2-12)17-15(18(21)28)11-25-19(26-17)23-8-7-22-16-6-5-14(10-24-16)27(29)30/h1-6,10-11H,7-8H2,(H2,21,28)(H,22,24)(H,23,25,26)
InChIKeyOAVMYQNIGMIQRY-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.94
Rot. Bonds8

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

4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide (PubChem CID 22142553) has the molecular formula C19H16N8O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide
PubChem CID22142553
Molecular FormulaC19H16N8O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(N)=O)cc1
InChIInChI=1S/C19H16N8O3/c20-9-12-1-3-13(4-2-12)17-15(18(21)28)11-25-19(26-17)23-8-7-22-16-6-5-14(10-24-16)27(29)30/h1-6,10-11H,7-8H2,(H2,21,28)(H,22,24)(H,23,25,26)
InChIKeyOAVMYQNIGMIQRY-UHFFFAOYSA-N
XLogP1.94
TPSA172.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
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'}

Analyze 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dap-81
CID 9548005
N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548329
Ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate
CID 18469958
Ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142370
2-Hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142376
Benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142397
4-(4-Cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 22142411
4-[5-(3-Methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
CID 22142456
4-[5-(Morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
CID 22142502
Ethyl 4-(4-cyanophenyl)-2-[[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]-5-pyrimidinecarboxylate
CID 22142517
Tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142642
4-[2-[2-[(5-Nitro-2-pyridinyl)amino]ethylamino]-5-(piperazine-1-carbonyl)pyrimidin-4-yl]benzonitrile
CID 22142667

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide (CID 22142553) is 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(N)=O)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide?
The InChIKey is OAVMYQNIGMIQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O3/c20-9-12-1-3-13(4-2-12)17-15(18(21)28)11-25-19(26-17)23-8-7-22-16-6-5-14(10-24-16)27(29)30/h1-6,10-11H,7-8H2,(H2,21,28)(H,22,24)(H,23,25,26).
What are the key properties of 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide?
4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide has a molecular weight of 404.39 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 22142553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).