4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide

C21H18N8O3 — CID 70020885

IUPAC4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide
SMILESCN(C)C(=O)c1cnc(NC/C=N/c2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C21H18N8O3/c1-28(2)20(30)17-13-26-21(27-19(17)15-5-3-14(11-22)4-6-15)24-10-9-23-18-8-7-16(12-25-18)29(31)32/h3-9,12-13H,10H2,1-2H3,(H,24,26,27)/b23-9+
InChIKeyIBFZEFJJBNEDGU-NUGSKGIGSA-N
MW430.43 g/mol
LogP2.83
Rot. Bonds7

About 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide

4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide (PubChem CID 70020885) has the molecular formula C21H18N8O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide
PubChem CID70020885
Molecular FormulaC21H18N8O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide
SMILESCN(C)C(=O)c1cnc(NC/C=N/c2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C21H18N8O3/c1-28(2)20(30)17-13-26-21(27-19(17)15-5-3-14(11-22)4-6-15)24-10-9-23-18-8-7-16(12-25-18)29(31)32/h3-9,12-13H,10H2,1-2H3,(H,24,26,27)/b23-9+
InChIKeyIBFZEFJJBNEDGU-NUGSKGIGSA-N
XLogP2.83
TPSA150.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
CID 22142480
4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 172789996
(2-hydroxy-3-morpholin-4-ylpropyl) 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142686
ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142471
4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 70005532
N-[2-[[4-(4-cyanophenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-nitrobenzenesulfonamide
CID 54209945
2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid
CID 172739716
4-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-5-(1H-imidazol-5-yl)pyrimidin-4-yl]benzonitrile
CID 22142929
ethyl 4-(3,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142506
6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid
CID 22142731
ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 69307870
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide (CID 70020885) is 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide is CN(C)C(=O)c1cnc(NC/C=N/c2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide?
The InChIKey is IBFZEFJJBNEDGU-NUGSKGIGSA-N. The full InChI is InChI=1S/C21H18N8O3/c1-28(2)20(30)17-13-26-21(27-19(17)15-5-3-14(11-22)4-6-15)24-10-9-23-18-8-7-16(12-25-18)29(31)32/h3-9,12-13H,10H2,1-2H3,(H,24,26,27)/b23-9+.
What are the key properties of 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide?
4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 70020885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).