6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine

C22H25N7O2 — CID 23483860

IUPAC6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESCc1ccnc(Nc2ncnc(N3CCN(c4cccc(C)c4C)CC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C22H25N7O2/c1-15-7-8-23-19(13-15)26-21-20(29(30)31)22(25-14-24-21)28-11-9-27(10-12-28)18-6-4-5-16(2)17(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25,26)
InChIKeyVQUSKTQJUPJDKN-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.78
Rot. Bonds5

About 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine

6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine (PubChem CID 23483860) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
PubChem CID23483860
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
SMILESCc1ccnc(Nc2ncnc(N3CCN(c4cccc(C)c4C)CC3)c2[N+](=O)[O-])c1
InChIInChI=1S/C22H25N7O2/c1-15-7-8-23-19(13-15)26-21-20(29(30)31)22(25-14-24-21)28-11-9-27(10-12-28)18-6-4-5-16(2)17(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25,26)
InChIKeyVQUSKTQJUPJDKN-UHFFFAOYSA-N
XLogP3.78
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

6-(azepan-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483712
N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485155
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482529
4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538362
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22530594
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534661
N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
CID 22527458
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526581
N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535562
6-(2-methylpiperidin-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483725
N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525973
4-(4-chlorophenyl)sulfanyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23488609

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine (CID 23483860) is 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine is Cc1ccnc(Nc2ncnc(N3CCN(c4cccc(C)c4C)CC3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
The InChIKey is VQUSKTQJUPJDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-15-7-8-23-19(13-15)26-21-20(29(30)31)22(25-14-24-21)28-11-9-27(10-12-28)18-6-4-5-16(2)17(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25,26).
What are the key properties of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine?
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine has a molecular weight of 419.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23483860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).