benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate

C23H24ClN3O3 — CID 10693692

IUPACbenzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate
SMILESCC(C)(Cc1ccccc1)Nc1nc(Cl)cn(CC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C23H24ClN3O3/c1-23(2,13-17-9-5-3-6-10-17)26-21-22(29)27(14-19(24)25-21)15-20(28)30-16-18-11-7-4-8-12-18/h3-12,14H,13,15-16H2,1-2H3,(H,25,26)
InChIKeyDIFNYBASNHUVBY-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.07
Rot. Bonds8

About benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate

benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate (PubChem CID 10693692) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate
PubChem CID10693692
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Namebenzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate
SMILESCC(C)(Cc1ccccc1)Nc1nc(Cl)cn(CC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C23H24ClN3O3/c1-23(2,13-17-9-5-3-6-10-17)26-21-22(29)27(14-19(24)25-21)15-20(28)30-16-18-11-7-4-8-12-18/h3-12,14H,13,15-16H2,1-2H3,(H,25,26)
InChIKeyDIFNYBASNHUVBY-UHFFFAOYSA-N
XLogP4.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[3-chloro-5-(2-cyclopropylethylamino)-2-methyl-6-oxopyrazin-1-yl]acetate
CID 54269425
benzyl 2-(3,5-dichloro-2-methyl-6-oxopyrazin-1-yl)acetate
CID 10663926
benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
CID 11143781
benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate
CID 57241169
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ethyl 2-[5-(3-bromopropyl)-2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetate
CID 178038528
benzyl 2-(5-methylimidazol-1-yl)acetate
CID 118639372
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate
CID 18470849
benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate
CID 11060264
benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate
CID 18470942
1-benzyl-3-tert-butyl-5-chloropyrazin-2-one
CID 15733303

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate?
The IUPAC name of benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate (CID 10693692) is benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate is CC(C)(Cc1ccccc1)Nc1nc(Cl)cn(CC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate?
The InChIKey is DIFNYBASNHUVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-23(2,13-17-9-5-3-6-10-17)26-21-22(29)27(14-19(24)25-21)15-20(28)30-16-18-11-7-4-8-12-18/h3-12,14H,13,15-16H2,1-2H3,(H,25,26).
What are the key properties of benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate?
benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate has a molecular weight of 425.92 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-chloro-3-[(2-methyl-1-phenylpropan-2-yl)amino]-2-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 10693692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).