4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

C21H28N6O3S — CID 123362799

IUPAC4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H28N6O3S/c1-3-21(6-7-21)30-15-4-5-17(22)16(12-15)20(23)18-13-19(25-14-24-18)26-8-10-27(11-9-26)31(2,28)29/h4-5,12-14,23H,3,6-11,22H2,1-2H3/b23-20-
InChIKeyIJBLBOSSCRUUIS-ATJXCDBQSA-N
MW444.56 g/mol
LogP1.88
Rot. Bonds7

About 4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (PubChem CID 123362799) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
PubChem CID123362799
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1)c1cc(OC2(CC)CC2)ccc1N
InChIInChI=1S/C21H28N6O3S/c1-3-21(6-7-21)30-15-4-5-17(22)16(12-15)20(23)18-13-19(25-14-24-18)26-8-10-27(11-9-26)31(2,28)29/h4-5,12-14,23H,3,6-11,22H2,1-2H3/b23-20-
InChIKeyIJBLBOSSCRUUIS-ATJXCDBQSA-N
XLogP1.88
TPSA125.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-ethylcyclopropyl)oxyaniline;molecular hydrogen
CID 144694886
(3S)-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridin-3-amine
CID 130414664
1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-2-methylpyrrolidine-3,4-diol
CID 123753694
(3S,4S,5S)-4-amino-1-[6-[2-amino-5-(1-ethylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
CID 130414099
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
4-(1-ethylcyclopropyl)oxy-2-[6-[(2R)-2-methyl-2,3-dihydro-1,4-oxazin-4-yl]pyrimidine-4-carboximidoyl]aniline
CID 130414570
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
CID 130414441
8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
CID 123391746
4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 130414224
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-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The IUPAC name of 4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (CID 123362799) is 4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.
What is the SMILES notation for 4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The canonical SMILES for 4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is [H]/N=C(\c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1)c1cc(OC2(CC)CC2)ccc1N.
What is the InChIKey of 4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The InChIKey is IJBLBOSSCRUUIS-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-3-21(6-7-21)30-15-4-5-17(22)16(12-15)20(23)18-13-19(25-14-24-18)26-8-10-27(11-9-26)31(2,28)29/h4-5,12-14,23H,3,6-11,22H2,1-2H3/b23-20-.
What are the key properties of 4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline has a molecular weight of 444.56 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is sourced from PubChem (CID 123362799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).