3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide

C26H27ClN4O3 — CID 66689514

IUPAC3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC2(c3ccccc3OCCCl)CC2)c1=O
InChIInChI=1S/C26H27ClN4O3/c1-17-6-7-18(24(32)29-19-8-9-19)16-21(17)31-14-13-28-23(25(31)33)30-26(10-11-26)20-4-2-3-5-22(20)34-15-12-27/h2-7,13-14,16,19H,8-12,15H2,1H3,(H,28,30)(H,29,32)
InChIKeyMIWMEUCPKVTQNZ-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.15
Rot. Bonds9

About 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide

3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 66689514) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID66689514
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC2(c3ccccc3OCCCl)CC2)c1=O
InChIInChI=1S/C26H27ClN4O3/c1-17-6-7-18(24(32)29-19-8-9-19)16-21(17)31-14-13-28-23(25(31)33)30-26(10-11-26)20-4-2-3-5-22(20)34-15-12-27/h2-7,13-14,16,19H,8-12,15H2,1H3,(H,28,30)(H,29,32)
InChIKeyMIWMEUCPKVTQNZ-UHFFFAOYSA-N
XLogP4.15
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one
CID 141324284
3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 58072134
N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689413
N-cyclopropyl-3-fluoro-5-[3-[[1-(2-hydroxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66690808
N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689755
N-cyclopropyl-4-methyl-3-[2-oxo-3-[(2-phenylphenyl)methylamino]pyrazin-1-yl]benzamide
CID 66689632
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834
N-cyclopropyl-3-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689045
N-cyclopropyl-4-methyl-3-[2-oxo-3-(1-phenylpropylamino)pyrazin-1-yl]benzamide
CID 77178772
N-cyclopropyl-3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66690094
N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66686032
N-cyclopropyl-3-[3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66685987

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide (CID 66689514) is 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC2(c3ccccc3OCCCl)CC2)c1=O.
What is the InChIKey of 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is MIWMEUCPKVTQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-17-6-7-18(24(32)29-19-8-9-19)16-21(17)31-14-13-28-23(25(31)33)30-26(10-11-26)20-4-2-3-5-22(20)34-15-12-27/h2-7,13-14,16,19H,8-12,15H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide?
3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 478.98 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 66689514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).