2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid

C17H18N4O4 — CID 90067147

IUPAC2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid
SMILES[H]/N=C(\C(C)=O)c1cc(OC(C)c2ncccn2)ccc1NCC(=O)O
InChIInChI=1S/C17H18N4O4/c1-10(22)16(18)13-8-12(4-5-14(13)21-9-15(23)24)25-11(2)17-19-6-3-7-20-17/h3-8,11,18,21H,9H2,1-2H3,(H,23,24)/b18-16+
InChIKeyQGHOIKCFAONBCK-FBMGVBCBSA-N
MW342.36 g/mol
LogP2.07
Rot. Bonds8

About 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid

2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid (PubChem CID 90067147) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid
PubChem CID90067147
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid
SMILES[H]/N=C(\C(C)=O)c1cc(OC(C)c2ncccn2)ccc1NCC(=O)O
InChIInChI=1S/C17H18N4O4/c1-10(22)16(18)13-8-12(4-5-14(13)21-9-15(23)24)25-11(2)17-19-6-3-7-20-17/h3-8,11,18,21H,9H2,1-2H3,(H,23,24)/b18-16+
InChIKeyQGHOIKCFAONBCK-FBMGVBCBSA-N
XLogP2.07
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid?
The IUPAC name of 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid (CID 90067147) is 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid.
What is the SMILES notation for 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid?
The canonical SMILES for 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid is [H]/N=C(\C(C)=O)c1cc(OC(C)c2ncccn2)ccc1NCC(=O)O.
What is the InChIKey of 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid?
The InChIKey is QGHOIKCFAONBCK-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-10(22)16(18)13-8-12(4-5-14(13)21-9-15(23)24)25-11(2)17-19-6-3-7-20-17/h3-8,11,18,21H,9H2,1-2H3,(H,23,24)/b18-16+.
What are the key properties of 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid?
2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid has a molecular weight of 342.36 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxopropanimidoyl)-4-(1-pyrimidin-2-ylethoxy)anilino]acetic acid is sourced from PubChem (CID 90067147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).