N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine

C15H18ClN7O2 — CID 23490302

IUPACN-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3ccc(Cl)cn3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H18ClN7O2/c1-2-21-5-7-22(8-6-21)15-13(23(24)25)14(18-10-19-15)20-12-4-3-11(16)9-17-12/h3-4,9-10H,2,5-8H2,1H3,(H,17,18,19,20)
InChIKeyLCGAVLOQWZHNAI-UHFFFAOYSA-N
MW363.81 g/mol
LogP2.32
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine

N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23490302) has the molecular formula C15H18ClN7O2 and a molecular weight of 363.81 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23490302
Molecular FormulaC15H18ClN7O2
Molecular Weight363.81 g/mol
Exact Mass363.12
IUPAC NameN-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
SMILESCCN1CCN(c2ncnc(Nc3ccc(Cl)cn3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H18ClN7O2/c1-2-21-5-7-22(8-6-21)15-13(23(24)25)14(18-10-19-15)20-12-4-3-11(16)9-17-12/h3-4,9-10H,2,5-8H2,1H3,(H,17,18,19,20)
InChIKeyLCGAVLOQWZHNAI-UHFFFAOYSA-N
XLogP2.32
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 52.32
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-(2,4-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23490328
N-(3,5-dichlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23483495
6-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490316
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
4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23478729
N-(5-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490569
N'-[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23490358
N-(5-chloro-2-pyridinyl)-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 22531273
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-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 23490392
6-(4-ethylpiperazin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487875

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine (CID 23490302) is N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine is CCN1CCN(c2ncnc(Nc3ccc(Cl)cn3)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is LCGAVLOQWZHNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O2/c1-2-21-5-7-22(8-6-21)15-13(23(24)25)14(18-10-19-15)20-12-4-3-11(16)9-17-12/h3-4,9-10H,2,5-8H2,1H3,(H,17,18,19,20).
What are the key properties of N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine?
N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 363.81 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23490302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).