4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid

C20H17N7O4 — CID 172789996

IUPAC4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1cc(NCCNc2ncc(C(=O)O)c(-c3ccc(C#N)cc3)n2)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O4/c1-12-8-17(24-11-16(12)27(30)31)22-6-7-23-20-25-10-15(19(28)29)18(26-20)14-4-2-13(9-21)3-5-14/h2-5,8,10-11H,6-7H2,1H3,(H,22,24)(H,28,29)(H,23,25,26)
InChIKeyPKWKSSGFSLWLAJ-UHFFFAOYSA-N
MW419.40 g/mol
LogP2.85
Rot. Bonds8

About 4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid

4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid (PubChem CID 172789996) has the molecular formula C20H17N7O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
PubChem CID172789996
Molecular FormulaC20H17N7O4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
SMILESCc1cc(NCCNc2ncc(C(=O)O)c(-c3ccc(C#N)cc3)n2)ncc1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O4/c1-12-8-17(24-11-16(12)27(30)31)22-6-7-23-20-25-10-15(19(28)29)18(26-20)14-4-2-13(9-21)3-5-14/h2-5,8,10-11H,6-7H2,1H3,(H,22,24)(H,28,29)(H,23,25,26)
InChIKeyPKWKSSGFSLWLAJ-UHFFFAOYSA-N
XLogP2.85
TPSA166.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.85
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'}

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Related Compounds

4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 70005532
6-[2-[[4-(4-cyanophenyl)-5-ethoxycarbonylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylic acid
CID 22142731
2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid
CID 172739716
4-(4-cyanophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylic acid
CID 150419057
(2-hydroxy-3-morpholin-4-ylpropyl) 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142686
4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
CID 22142480
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
ethyl 4-[4-(diethylamino)phenyl]-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142471
4-(4-cyanophenyl)-N,N-dimethyl-2-[2-[(5-nitro-2-pyridinyl)imino]ethylamino]pyrimidine-5-carboxamide
CID 70020885
2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 79457851
ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate
CID 22142463

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid (CID 172789996) is 4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid is Cc1cc(NCCNc2ncc(C(=O)O)c(-c3ccc(C#N)cc3)n2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
The InChIKey is PKWKSSGFSLWLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O4/c1-12-8-17(24-11-16(12)27(30)31)22-6-7-23-20-25-10-15(19(28)29)18(26-20)14-4-2-13(9-21)3-5-14/h2-5,8,10-11H,6-7H2,1H3,(H,22,24)(H,28,29)(H,23,25,26).
What are the key properties of 4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid?
4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid has a molecular weight of 419.40 g/mol, XLogP of 2.85, 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-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 172789996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).