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

C16H18Cl2N6O2 — CID 23483495

IUPACN-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18Cl2N6O2/c1-2-22-3-5-23(6-4-22)16-14(24(25)26)15(19-10-20-16)21-13-8-11(17)7-12(18)9-13/h7-10H,2-6H2,1H3,(H,19,20,21)
InChIKeyWCCJHNDTCXMMTF-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.58
Rot. Bonds5

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

N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23483495) has the molecular formula C16H18Cl2N6O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23483495
Molecular FormulaC16H18Cl2N6O2
Molecular Weight397.27 g/mol
Exact Mass396.09
IUPAC NameN-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18Cl2N6O2/c1-2-22-3-5-23(6-4-22)16-14(24(25)26)15(19-10-20-16)21-13-8-11(17)7-12(18)9-13/h7-10H,2-6H2,1H3,(H,19,20,21)
InChIKeyWCCJHNDTCXMMTF-UHFFFAOYSA-N
XLogP3.58
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.58
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-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483494
N-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490302
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
2-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 23490289
6-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 23490392
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
6-(4-ethylpiperazin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487875
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23490358
4-chloro-N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23490352
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine (CID 23483495) is N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine is CCN1CCN(c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is WCCJHNDTCXMMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N6O2/c1-2-22-3-5-23(6-4-22)16-14(24(25)26)15(19-10-20-16)21-13-8-11(17)7-12(18)9-13/h7-10H,2-6H2,1H3,(H,19,20,21).
What are the key properties of N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 397.27 g/mol, XLogP of 3.58, 5 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-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23483495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).