4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine

C16H21N7O2 — CID 122159781

IUPAC4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCN(c3cc(N)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C16H21N7O2/c1-20(2)16-18-6-5-15(19-16)22-9-7-21(8-10-22)14-11-12(17)3-4-13(14)23(24)25/h3-6,11H,7-10,17H2,1-2H3
InChIKeyBONUORUBSQLWJN-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.36
Rot. Bonds4

About 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 122159781) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID122159781
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCN(c3cc(N)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C16H21N7O2/c1-20(2)16-18-6-5-15(19-16)22-9-7-21(8-10-22)14-11-12(17)3-4-13(14)23(24)25/h3-6,11H,7-10,17H2,1-2H3
InChIKeyBONUORUBSQLWJN-UHFFFAOYSA-N
XLogP1.36
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
CID 171334386
1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
CID 120963881
3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine
CID 67995022
1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
CID 122064571
4-[4-(2-chloro-5-methyl-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458818
3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline
CID 122139989
6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
CID 122159827
4-[4-(4-aminobutyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 64829856
4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline
CID 124626175
2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77053306
4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 166605092

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 122159781) is 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2CCN(c3cc(N)ccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is BONUORUBSQLWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-20(2)16-18-6-5-15(19-16)22-9-7-21(8-10-22)14-11-12(17)3-4-13(14)23(24)25/h3-6,11H,7-10,17H2,1-2H3.
What are the key properties of 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 343.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-2-nitrophenyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 122159781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).