2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid

C21H27N5O4 — CID 142232334

IUPAC2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid
SMILESCCC1(NC(=O)c2cc(N)cc(-c3cnc(NC(C)C)c(=O)n3CC(=O)O)c2)CC1
InChIInChI=1S/C21H27N5O4/c1-4-21(5-6-21)25-19(29)14-7-13(8-15(22)9-14)16-10-23-18(24-12(2)3)20(30)26(16)11-17(27)28/h7-10,12H,4-6,11,22H2,1-3H3,(H,23,24)(H,25,29)(H,27,28)
InChIKeyQFKCVUZZPITFHS-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.07
Rot. Bonds8

About 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid

2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid (PubChem CID 142232334) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid
PubChem CID142232334
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid
SMILESCCC1(NC(=O)c2cc(N)cc(-c3cnc(NC(C)C)c(=O)n3CC(=O)O)c2)CC1
InChIInChI=1S/C21H27N5O4/c1-4-21(5-6-21)25-19(29)14-7-13(8-15(22)9-14)16-10-23-18(24-12(2)3)20(30)26(16)11-17(27)28/h7-10,12H,4-6,11,22H2,1-3H3,(H,23,24)(H,25,29)(H,27,28)
InChIKeyQFKCVUZZPITFHS-UHFFFAOYSA-N
XLogP2.07
TPSA139.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid?
The IUPAC name of 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid (CID 142232334) is 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid is CCC1(NC(=O)c2cc(N)cc(-c3cnc(NC(C)C)c(=O)n3CC(=O)O)c2)CC1.
What is the InChIKey of 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid?
The InChIKey is QFKCVUZZPITFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-4-21(5-6-21)25-19(29)14-7-13(8-15(22)9-14)16-10-23-18(24-12(2)3)20(30)26(16)11-17(27)28/h7-10,12H,4-6,11,22H2,1-3H3,(H,23,24)(H,25,29)(H,27,28).
What are the key properties of 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid?
2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid has a molecular weight of 413.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid is sourced from PubChem (CID 142232334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).