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

C24H28N6O2 — CID 22534661

IUPAC6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(CNc2ncnc(N3CCN(c4cccc(C)c4C)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H28N6O2/c1-17-7-9-20(10-8-17)15-25-23-22(30(31)32)24(27-16-26-23)29-13-11-28(12-14-29)21-6-4-5-18(2)19(21)3/h4-10,16H,11-15H2,1-3H3,(H,25,26,27)
InChIKeyNIFKWUORVQHUOQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.25
Rot. Bonds6

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

6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 22534661) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID22534661
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(CNc2ncnc(N3CCN(c4cccc(C)c4C)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C24H28N6O2/c1-17-7-9-20(10-8-17)15-25-23-22(30(31)32)24(27-16-26-23)29-13-11-28(12-14-29)21-6-4-5-18(2)19(21)3/h4-10,16H,11-15H2,1-3H3,(H,25,26,27)
InChIKeyNIFKWUORVQHUOQ-UHFFFAOYSA-N
XLogP4.25
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(azepan-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23489779
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526581
N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525973
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483860
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
methyl 1-[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22534674
4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538362
N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485155
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-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482529
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]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 19142625

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine (CID 22534661) is 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine is Cc1ccc(CNc2ncnc(N3CCN(c4cccc(C)c4C)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is NIFKWUORVQHUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-17-7-9-20(10-8-17)15-25-23-22(30(31)32)24(27-16-26-23)29-13-11-28(12-14-29)21-6-4-5-18(2)19(21)3/h4-10,16H,11-15H2,1-3H3,(H,25,26,27).
What are the key properties of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine?
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 432.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22534661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).