2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline

C21H30N6O2 — CID 123983506

IUPAC2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline
SMILESCC/N=C(\c1cc(N2CCN(C)CC2)ncn1)c1cc(OCCOC)ccc1N
InChIInChI=1S/C21H30N6O2/c1-4-23-21(17-13-16(5-6-18(17)22)29-12-11-28-3)19-14-20(25-15-24-19)27-9-7-26(2)8-10-27/h5-6,13-15H,4,7-12,22H2,1-3H3/b23-21-
InChIKeyZAKCIKOAHQOVGF-LNVKXUELSA-N
MW398.51 g/mol
LogP1.69
Rot. Bonds8

About 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline

2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline (PubChem CID 123983506) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline.

Molecular Properties

Compound Name2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline
PubChem CID123983506
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline
SMILESCC/N=C(\c1cc(N2CCN(C)CC2)ncn1)c1cc(OCCOC)ccc1N
InChIInChI=1S/C21H30N6O2/c1-4-23-21(17-13-16(5-6-18(17)22)29-12-11-28-3)19-14-20(25-15-24-19)27-9-7-26(2)8-10-27/h5-6,13-15H,4,7-12,22H2,1-3H3/b23-21-
InChIKeyZAKCIKOAHQOVGF-LNVKXUELSA-N
XLogP1.69
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 144697096
[(3S)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 130372429
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950
ethyl 4-[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109345115
(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343540
[(2-amino-5-prop-1-en-2-yloxyphenyl)-(6-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]azanium
CID 144697186
2-methoxy-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343340
2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
CID 144694870
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
N-(2,6-diethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345048

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline?
The IUPAC name of 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline (CID 123983506) is 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline.
What is the SMILES notation for 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline?
The canonical SMILES for 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline is CC/N=C(\c1cc(N2CCN(C)CC2)ncn1)c1cc(OCCOC)ccc1N.
What is the InChIKey of 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline?
The InChIKey is ZAKCIKOAHQOVGF-LNVKXUELSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-4-23-21(17-13-16(5-6-18(17)22)29-12-11-28-3)19-14-20(25-15-24-19)27-9-7-26(2)8-10-27/h5-6,13-15H,4,7-12,22H2,1-3H3/b23-21-.
What are the key properties of 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline?
2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline has a molecular weight of 398.51 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline is sourced from PubChem (CID 123983506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).