N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C22H25N7O3 — CID 3857484

IUPACN-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCOc1ccccc1CNc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O3/c1-2-32-18-8-4-3-7-17(18)15-24-21-20(29(30)31)22(26-16-25-21)28-13-11-27(12-14-28)19-9-5-6-10-23-19/h3-10,16H,2,11-15H2,1H3,(H,24,25,26)
InChIKeyRKJGSBQGBAIEIK-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.12
Rot. Bonds8

About N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 3857484) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID3857484
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC NameN-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCOc1ccccc1CNc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O3/c1-2-32-18-8-4-3-7-17(18)15-24-21-20(29(30)31)22(26-16-25-21)28-13-11-27(12-14-28)19-9-5-6-10-23-19/h3-10,16H,2,11-15H2,1H3,(H,24,25,26)
InChIKeyRKJGSBQGBAIEIK-UHFFFAOYSA-N
XLogP3.12
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3610686
tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
CID 3872326
5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3860991
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3713516
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
ethyl 1-[6-[[2-(difluoromethoxy)phenyl]methylamino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 3332009
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
N-(2-ethoxyphenyl)-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492382

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 3857484) is N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is CCOc1ccccc1CNc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is RKJGSBQGBAIEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-2-32-18-8-4-3-7-17(18)15-24-21-20(29(30)31)22(26-16-25-21)28-13-11-27(12-14-28)19-9-5-6-10-23-19/h3-10,16H,2,11-15H2,1H3,(H,24,25,26).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 435.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 3857484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).