4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine

C21H21Cl2N7O2 — CID 52943028

IUPAC4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(Cl)c(Cl)c4)n3)cc2)CC1
InChIInChI=1S/C21H21Cl2N7O2/c1-28-8-10-29(11-9-28)16-5-2-14(3-6-16)26-21-24-13-19(30(31)32)20(27-21)25-15-4-7-17(22)18(23)12-15/h2-7,12-13H,8-11H2,1H3,(H2,24,25,26,27)
InChIKeyZBBHXMABZHCPFY-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.93
Rot. Bonds6

About 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine

4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 52943028) has the molecular formula C21H21Cl2N7O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine
PubChem CID52943028
Molecular FormulaC21H21Cl2N7O2
Molecular Weight474.35 g/mol
Exact Mass473.11
IUPAC Name4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(Cl)c(Cl)c4)n3)cc2)CC1
InChIInChI=1S/C21H21Cl2N7O2/c1-28-8-10-29(11-9-28)16-5-2-14(3-6-16)26-21-24-13-19(30(31)32)20(27-21)25-15-4-7-17(22)18(23)12-15/h2-7,12-13H,8-11H2,1H3,(H2,24,25,26,27)
InChIKeyZBBHXMABZHCPFY-UHFFFAOYSA-N
XLogP4.93
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine (CID 52943028) is 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(Cl)c(Cl)c4)n3)cc2)CC1.
What is the InChIKey of 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is ZBBHXMABZHCPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O2/c1-28-8-10-29(11-9-28)16-5-2-14(3-6-16)26-21-24-13-19(30(31)32)20(27-21)25-15-4-7-17(22)18(23)12-15/h2-7,12-13H,8-11H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine?
4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 474.35 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 52943028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).