N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C21H20Cl2N6O3 — CID 23484587

IUPACN-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H20Cl2N6O3/c1-32-18-6-5-15(23)12-17(18)26-20-19(29(30)31)21(25-13-24-20)28-9-7-27(8-10-28)16-4-2-3-14(22)11-16/h2-6,11-13H,7-10H2,1H3,(H,24,25,26)
InChIKeyVMUSATMKTIDZOC-UHFFFAOYSA-N
MW475.34 g/mol
LogP4.77
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23484587) has the molecular formula C21H20Cl2N6O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23484587
Molecular FormulaC21H20Cl2N6O3
Molecular Weight475.34 g/mol
Exact Mass474.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H20Cl2N6O3/c1-32-18-6-5-15(23)12-17(18)26-20-19(29(30)31)21(25-13-24-20)28-9-7-27(8-10-28)16-4-2-3-14(22)11-16/h2-6,11-13H,7-10H2,1H3,(H,24,25,26)
InChIKeyVMUSATMKTIDZOC-UHFFFAOYSA-N
XLogP4.77
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484731
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23491144
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23481936
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
CID 22541841
N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481676
N-(2-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490861
N'-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23491084
1-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23491009
6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
CID 23480326
N-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 23491059
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 23491131

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23484587) is N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is COc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3cccc(Cl)c3)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is VMUSATMKTIDZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6O3/c1-32-18-6-5-15(23)12-17(18)26-20-19(29(30)31)21(25-13-24-20)28-9-7-27(8-10-28)16-4-2-3-14(22)11-16/h2-6,11-13H,7-10H2,1H3,(H,24,25,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 475.34 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23484587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).