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

C21H20ClFN6O3 — CID 23484731

IUPACN-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H20ClFN6O3/c1-32-18-7-6-14(22)12-16(18)26-20-19(29(30)31)21(25-13-24-20)28-10-8-27(9-11-28)17-5-3-2-4-15(17)23/h2-7,12-13H,8-11H2,1H3,(H,24,25,26)
InChIKeyVSXXMQJISPWDDO-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.26
Rot. Bonds6

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

N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23484731) has the molecular formula C21H20ClFN6O3 and a molecular weight of 458.88 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23484731
Molecular FormulaC21H20ClFN6O3
Molecular Weight458.88 g/mol
Exact Mass458.13
IUPAC NameN-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H20ClFN6O3/c1-32-18-7-6-14(22)12-16(18)26-20-19(29(30)31)21(25-13-24-20)28-10-8-27(9-11-28)17-5-3-2-4-15(17)23/h2-7,12-13H,8-11H2,1H3,(H,24,25,26)
InChIKeyVSXXMQJISPWDDO-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485158
N-(5-chloro-2-methoxyphenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23484587
N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481676
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531858
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485155
6-(azepan-1-yl)-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidin-4-amine
CID 23480326
N-[4-[[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538119
N-[2-(2-chlorophenoxy)ethyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 3826296
6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitro-N-pyridin-3-ylpyrimidin-4-amine
CID 22528030
4-N-(2,5-dimethoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19142781

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23484731) is N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is COc1ccc(Cl)cc1Nc1ncnc(N2CCN(c3ccccc3F)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is VSXXMQJISPWDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O3/c1-32-18-7-6-14(22)12-16(18)26-20-19(29(30)31)21(25-13-24-20)28-10-8-27(9-11-28)17-5-3-2-4-15(17)23/h2-7,12-13H,8-11H2,1H3,(H,24,25,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)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-(5-chloro-2-methoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23484731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).