benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate

C25H29ClN4O3 — CID 18470849

IUPACbenzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate
SMILESCc1c(Cl)nc(NC(C(C)c2ccccc2)N(C)C)c(=O)n1CC(=O)OCc1ccccc1
InChIInChI=1S/C25H29ClN4O3/c1-17(20-13-9-6-10-14-20)24(29(3)4)28-23-25(32)30(18(2)22(26)27-23)15-21(31)33-16-19-11-7-5-8-12-19/h5-14,17,24H,15-16H2,1-4H3,(H,27,28)
InChIKeyLWRIDDVOCLNEIL-UHFFFAOYSA-N
MW468.99 g/mol
LogP4.05
Rot. Bonds9

About benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate

benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate (PubChem CID 18470849) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate
PubChem CID18470849
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Namebenzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate
SMILESCc1c(Cl)nc(NC(C(C)c2ccccc2)N(C)C)c(=O)n1CC(=O)OCc1ccccc1
InChIInChI=1S/C25H29ClN4O3/c1-17(20-13-9-6-10-14-20)24(29(3)4)28-23-25(32)30(18(2)22(26)27-23)15-21(31)33-16-19-11-7-5-8-12-19/h5-14,17,24H,15-16H2,1-4H3,(H,27,28)
InChIKeyLWRIDDVOCLNEIL-UHFFFAOYSA-N
XLogP4.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[3-chloro-2-methyl-6-oxo-5-(1-phenylethylamino)pyrazin-1-yl]acetate
CID 57241169
benzyl 2-(3,5-dichloro-2-methyl-6-oxopyrazin-1-yl)acetate
CID 10663926
benzyl 2-[3-chloro-5-(2-cyclopropylethylamino)-2-methyl-6-oxopyrazin-1-yl]acetate
CID 54269425
benzyl 2-[3-chloro-5-[(1-cyclopentylpyrrolidin-1-ium-1-yl)methylamino]-2-methyl-6-oxopyrazin-1-yl]acetate
CID 18470942
benzyl 2-[3-chloro-2-methyl-5-[[(3S)-morpholin-3-yl]methylamino]-6-oxopyrazin-1-yl]acetate
CID 59900608
benzyl 2-[5-chloro-3-(ethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetate
CID 11143781
benzyl 2-[3-chloro-2-(4-chlorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetate
CID 11060264
1-(4-benzyl-6-chloro-5-methyl-3-oxopyrazin-2-yl)-3-methylurea
CID 122212444
1-benzyl-5-chloro-6-methyl-3-(methylamino)pyrazin-2-one
CID 142172858
benzyl 2-[3,5-dichloro-2-[3-(methylamino)phenyl]-6-oxopyrazin-1-yl]acetate
CID 10895027
benzyl 2-[3,5-dichloro-2-(3-chlorophenyl)-6-oxopyrazin-1-yl]acetate
CID 11015392
benzyl 2-[3,5-dichloro-2-(3-hydroxyphenyl)-6-oxopyrazin-1-yl]acetate
CID 11079983

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate (CID 18470849) is benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate is Cc1c(Cl)nc(NC(C(C)c2ccccc2)N(C)C)c(=O)n1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate?
The InChIKey is LWRIDDVOCLNEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-17(20-13-9-6-10-14-20)24(29(3)4)28-23-25(32)30(18(2)22(26)27-23)15-21(31)33-16-19-11-7-5-8-12-19/h5-14,17,24H,15-16H2,1-4H3,(H,27,28).
What are the key properties of benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate?
benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate has a molecular weight of 468.99 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-chloro-5-[[1-(dimethylamino)-2-phenylpropyl]amino]-2-methyl-6-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 18470849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).