3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid

C14H13N5O3 — CID 67320090

IUPAC3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid
SMILESNC(=O)CNc1cncc(-c2cncc(C=CC(=O)O)c2)n1
InChIInChI=1S/C14H13N5O3/c15-12(20)7-18-13-8-17-6-11(19-13)10-3-9(4-16-5-10)1-2-14(21)22/h1-6,8H,7H2,(H2,15,20)(H,18,19)(H,21,22)
InChIKeyHEUBCEUCUDPYQE-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.53
Rot. Bonds6

About 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid

3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 67320090) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid
PubChem CID67320090
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid
SMILESNC(=O)CNc1cncc(-c2cncc(C=CC(=O)O)c2)n1
InChIInChI=1S/C14H13N5O3/c15-12(20)7-18-13-8-17-6-11(19-13)10-3-9(4-16-5-10)1-2-14(21)22/h1-6,8H,7H2,(H2,15,20)(H,18,19)(H,21,22)
InChIKeyHEUBCEUCUDPYQE-UHFFFAOYSA-N
XLogP0.53
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid (CID 67320090) is 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid is NC(=O)CNc1cncc(-c2cncc(C=CC(=O)O)c2)n1.
What is the InChIKey of 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HEUBCEUCUDPYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c15-12(20)7-18-13-8-17-6-11(19-13)10-3-9(4-16-5-10)1-2-14(21)22/h1-6,8H,7H2,(H2,15,20)(H,18,19)(H,21,22).
What are the key properties of 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid?
3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 299.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 67320090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).