4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

C19H26N6O2S — CID 144694466

IUPAC4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(SC)CC2)ncn1)c1cc(OCCOC)ccc1N
InChIInChI=1S/C19H26N6O2S/c1-26-9-10-27-14-3-4-16(20)15(11-14)19(21)17-12-18(23-13-22-17)24-5-7-25(28-2)8-6-24/h3-4,11-13,21H,5-10,20H2,1-2H3/b21-19-
InChIKeyVCHOSKRGVSEHKR-VZCXRCSSSA-N
MW402.52 g/mol
LogP1.90
Rot. Bonds8

About 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (PubChem CID 144694466) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
PubChem CID144694466
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(SC)CC2)ncn1)c1cc(OCCOC)ccc1N
InChIInChI=1S/C19H26N6O2S/c1-26-9-10-27-14-3-4-16(20)15(11-14)19(21)17-12-18(23-13-22-17)24-5-7-25(28-2)8-6-24/h3-4,11-13,21H,5-10,20H2,1-2H3/b21-19-
InChIKeyVCHOSKRGVSEHKR-VZCXRCSSSA-N
XLogP1.90
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
methanol;2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-4-pyridin-3-ylaniline
CID 144697138
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
2-[6-[(3S)-4-ethyl-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-methoxyaniline
CID 144694870
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
2-[N-ethyl-C-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]carbonimidoyl]-4-(2-methoxyethoxy)aniline
CID 123983506
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The IUPAC name of 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (CID 144694466) is 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.
What is the SMILES notation for 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The canonical SMILES for 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is [H]/N=C(\c1cc(N2CCN(SC)CC2)ncn1)c1cc(OCCOC)ccc1N.
What is the InChIKey of 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The InChIKey is VCHOSKRGVSEHKR-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-26-9-10-27-14-3-4-16(20)15(11-14)19(21)17-12-18(23-13-22-17)24-5-7-25(28-2)8-6-24/h3-4,11-13,21H,5-10,20H2,1-2H3/b21-19-.
What are the key properties of 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline has a molecular weight of 402.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is sourced from PubChem (CID 144694466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).