2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid

C18H21ClN4O4 — CID 127045959

IUPAC2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid
SMILESCC(C)(C)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)O)c1=O
InChIInChI=1S/C18H21ClN4O4/c1-18(2,3)22-17(27)21-15-16(26)23(10-13(24)25)12(14(19)20-15)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,24,25)(H2,20,21,22,27)
InChIKeyRBZQTFTVFUHCRF-UHFFFAOYSA-N
MW392.84 g/mol
LogP2.49
Rot. Bonds5

About 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid

2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid (PubChem CID 127045959) has the molecular formula C18H21ClN4O4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid
PubChem CID127045959
Molecular FormulaC18H21ClN4O4
Molecular Weight392.84 g/mol
Exact Mass392.13
IUPAC Name2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid
SMILESCC(C)(C)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)O)c1=O
InChIInChI=1S/C18H21ClN4O4/c1-18(2,3)22-17(27)21-15-16(26)23(10-13(24)25)12(14(19)20-15)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,24,25)(H2,20,21,22,27)
InChIKeyRBZQTFTVFUHCRF-UHFFFAOYSA-N
XLogP2.49
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 18671913
2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
CID 18671939
2-[3-[2-(3-Fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetic acid
CID 19369539
2-[3-Chloro-2-methyl-5-[2-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]ethylamino]-6-oxopyrazin-1-yl]acetic acid
CID 91168761
[[6-Chloro-4-[2-[2-(diaminomethylideneamino)oxyethylamino]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]-(2-phenylethyl)amino] 2,2,2-trifluoroacetate
CID 140420970
2-[3-Chloro-2-(2-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid
CID 10982284
2-[3-Chloro-2-(4-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid
CID 11014901
2-[3-Chloro-2-(3-fluorophenyl)-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetic acid
CID 11101469
2-[3-[2-(4-Fluorophenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetic acid
CID 45103727
2-[3-chloro-2-methyl-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
CID 9888464
2-[6-Methyl-2-oxo-3-(2-phenylethylamino)-1-pyrazinyl]acetic acid
CID 10779636
(5-Chloro-6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)acetic acid
CID 10805749

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid (CID 127045959) is 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid is CC(C)(C)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid?
The InChIKey is RBZQTFTVFUHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O4/c1-18(2,3)22-17(27)21-15-16(26)23(10-13(24)25)12(14(19)20-15)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,24,25)(H2,20,21,22,27).
What are the key properties of 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid?
2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid has a molecular weight of 392.84 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-5-(tert-butylcarbamoylamino)-3-chloro-6-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 127045959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).