2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid

C18H20N4O4 — CID 54200300

IUPAC2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid
SMILESCc1cc(-c2nccc(/N=C/C(C(=O)O)C(=O)OC(C)C)n2)cc(C)n1
InChIInChI=1S/C18H20N4O4/c1-10(2)26-18(25)14(17(23)24)9-20-15-5-6-19-16(22-15)13-7-11(3)21-12(4)8-13/h5-10,14H,1-4H3,(H,23,24)/b20-9+
InChIKeyQFEWYMNSHGMSGM-AWQFTUOYSA-N
MW356.38 g/mol
LogP2.51
Rot. Bonds6

About 2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid

2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid (PubChem CID 54200300) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid
PubChem CID54200300
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid
SMILESCc1cc(-c2nccc(/N=C/C(C(=O)O)C(=O)OC(C)C)n2)cc(C)n1
InChIInChI=1S/C18H20N4O4/c1-10(2)26-18(25)14(17(23)24)9-20-15-5-6-19-16(22-15)13-7-11(3)21-12(4)8-13/h5-10,14H,1-4H3,(H,23,24)/b20-9+
InChIKeyQFEWYMNSHGMSGM-AWQFTUOYSA-N
XLogP2.51
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid?
The IUPAC name of 2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid (CID 54200300) is 2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid.
What is the SMILES notation for 2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid?
The canonical SMILES for 2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid is Cc1cc(-c2nccc(/N=C/C(C(=O)O)C(=O)OC(C)C)n2)cc(C)n1.
What is the InChIKey of 2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid?
The InChIKey is QFEWYMNSHGMSGM-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-10(2)26-18(25)14(17(23)24)9-20-15-5-6-19-16(22-15)13-7-11(3)21-12(4)8-13/h5-10,14H,1-4H3,(H,23,24)/b20-9+.
What are the key properties of 2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid?
2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid has a molecular weight of 356.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]iminomethyl]-3-oxo-3-propan-2-yloxypropanoic acid is sourced from PubChem (CID 54200300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).