4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid

C20H20N6O4 — CID 70005532

IUPAC4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)O)cc1C
InChIInChI=1S/C20H20N6O4/c1-12-3-4-14(9-13(12)2)18-16(19(27)28)11-24-20(25-18)22-8-7-21-17-6-5-15(10-23-17)26(29)30/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)(H,27,28)(H,22,24,25)
InChIKeyASDPKHVGYGRWSB-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.29
Rot. Bonds8

About 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid

4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 70005532) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
PubChem CID70005532
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)O)cc1C
InChIInChI=1S/C20H20N6O4/c1-12-3-4-14(9-13(12)2)18-16(19(27)28)11-24-20(25-18)22-8-7-21-17-6-5-15(10-23-17)26(29)30/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)(H,27,28)(H,22,24,25)
InChIKeyASDPKHVGYGRWSB-UHFFFAOYSA-N
XLogP3.29
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid
CID 172739716
ethyl 4-(3,4-dichlorophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142506
4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 172789996
ethyl 4-(1,3-benzodioxol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 69307870
ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142471
4-ethyl-6-naphthalen-2-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 173279153
N'-[4-(2,4-dimethylphenyl)-5-(1H-imidazol-5-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 22142747
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571
ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142370
N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 87938588
4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
CID 22142480
(2-hydroxy-3-morpholin-4-ylpropyl) 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142686

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid (CID 70005532) is 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid is Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)O)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is ASDPKHVGYGRWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-12-3-4-14(9-13(12)2)18-16(19(27)28)11-24-20(25-18)22-8-7-21-17-6-5-15(10-23-17)26(29)30/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)(H,27,28)(H,22,24,25).
What are the key properties of 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 408.42 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 70005532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).