N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

C15H16Cl2N6O2 — CID 23483494

IUPACN-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H16Cl2N6O2/c1-21-2-4-22(5-3-21)15-13(23(24)25)14(18-9-19-15)20-12-7-10(16)6-11(17)8-12/h6-9H,2-5H2,1H3,(H,18,19,20)
InChIKeyAGUCVKGUSANXTN-UHFFFAOYSA-N
MW383.24 g/mol
LogP3.19
Rot. Bonds4

About N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine

N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23483494) has the molecular formula C15H16Cl2N6O2 and a molecular weight of 383.24 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23483494
Molecular FormulaC15H16Cl2N6O2
Molecular Weight383.24 g/mol
Exact Mass382.07
IUPAC NameN-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCN1CCN(c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H16Cl2N6O2/c1-21-2-4-22(5-3-21)15-13(23(24)25)14(18-9-19-15)20-12-7-10(16)6-11(17)8-12/h6-9H,2-5H2,1H3,(H,18,19,20)
InChIKeyAGUCVKGUSANXTN-UHFFFAOYSA-N
XLogP3.19
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.19
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

N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483495
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23485641
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
4-N-tert-butyl-6-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478636
N-(3,5-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23479397
6-(4-methylpiperazin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480793

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine (CID 23483494) is N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is CN1CCN(c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is AGUCVKGUSANXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N6O2/c1-21-2-4-22(5-3-21)15-13(23(24)25)14(18-9-19-15)20-12-7-10(16)6-11(17)8-12/h6-9H,2-5H2,1H3,(H,18,19,20).
What are the key properties of N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 383.24 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23483494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).