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

C21H20ClFN6O3 — CID 23490927

IUPACN-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(Cl)c4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H20ClFN6O3/c1-32-16-5-3-15(4-6-16)27-8-10-28(11-9-27)21-19(29(30)31)20(24-13-25-21)26-14-2-7-18(23)17(22)12-14/h2-7,12-13H,8-11H2,1H3,(H,24,25,26)
InChIKeyIRDASQSLGZKCKK-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.26
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23490927) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23490927
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(Cl)c4)c3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H20ClFN6O3/c1-32-16-5-3-15(4-6-16)27-8-10-28(11-9-27)21-19(29(30)31)20(24-13-25-21)26-14-2-7-18(23)17(22)12-14/h2-7,12-13H,8-11H2,1H3,(H,24,25,26)
InChIKeyIRDASQSLGZKCKK-UHFFFAOYSA-N
XLogP4.26
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436
N-(3-chloro-4-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485225
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490866
N-(4-bromophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490868
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
N-(4-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490872
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23479626
N-(3-chloro-2-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23483937
4-chloro-N'-[6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23490891
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23490927) is N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is COc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(Cl)c4)c3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is IRDASQSLGZKCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c1-32-16-5-3-15(4-6-16)27-8-10-28(11-9-27)21-19(29(30)31)20(24-13-25-21)26-14-2-7-18(23)17(22)12-14/h2-7,12-13H,8-11H2,1H3,(H,24,25,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 458.88 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23490927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).