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

C20H28N6O3 — CID 22526581

IUPAC6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
SMILESCOCCCNc1ncnc(N2CCN(c3cccc(C)c3C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H28N6O3/c1-15-6-4-7-17(16(15)2)24-9-11-25(12-10-24)20-18(26(27)28)19(22-14-23-20)21-8-5-13-29-3/h4,6-7,14H,5,8-13H2,1-3H3,(H,21,22,23)
InChIKeyBYFONOHJMLOLJB-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.78
Rot. Bonds8

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

6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine (PubChem CID 22526581) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
PubChem CID22526581
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
SMILESCOCCCNc1ncnc(N2CCN(c3cccc(C)c3C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H28N6O3/c1-15-6-4-7-17(16(15)2)24-9-11-25(12-10-24)20-18(26(27)28)19(22-14-23-20)21-8-5-13-29-3/h4,6-7,14H,5,8-13H2,1-3H3,(H,21,22,23)
InChIKeyBYFONOHJMLOLJB-UHFFFAOYSA-N
XLogP2.78
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
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

6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534661
N-[2-(cyclohexen-1-yl)ethyl]-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525973
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526499
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482529
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483860
4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538362
N-(3-methoxypropyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491898
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]-4-fluorobenzohydrazide
CID 22535562
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-hexadecyl-5-nitropyrimidin-4-amine
CID 23494553
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)pyrimidin-4-amine
CID 112856883
N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
CID 22527458

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine (CID 22526581) is 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine is COCCCNc1ncnc(N2CCN(c3cccc(C)c3C)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine?
The InChIKey is BYFONOHJMLOLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-15-6-4-7-17(16(15)2)24-9-11-25(12-10-24)20-18(26(27)28)19(22-14-23-20)21-8-5-13-29-3/h4,6-7,14H,5,8-13H2,1-3H3,(H,21,22,23).
What are the key properties of 6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine?
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine has a molecular weight of 400.48 g/mol, XLogP of 2.78, 8 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-(3-methoxypropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22526581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).