acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate

C14H19N3O4 — CID 144611055

IUPACacetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate
SMILESCOc1nc(C)nc(C2CCNCC2)c1C(=O)OC(C)=O
InChIInChI=1S/C14H19N3O4/c1-8-16-12(10-4-6-15-7-5-10)11(13(17-8)20-3)14(19)21-9(2)18/h10,15H,4-7H2,1-3H3
InChIKeyHXNNBYUJJTXONR-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.96
Rot. Bonds3

About acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate

acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate (PubChem CID 144611055) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameacetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate
PubChem CID144611055
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nameacetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate
SMILESCOc1nc(C)nc(C2CCNCC2)c1C(=O)OC(C)=O
InChIInChI=1S/C14H19N3O4/c1-8-16-12(10-4-6-15-7-5-10)11(13(17-8)20-3)14(19)21-9(2)18/h10,15H,4-7H2,1-3H3
InChIKeyHXNNBYUJJTXONR-UHFFFAOYSA-N
XLogP0.96
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate?
The IUPAC name of acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate (CID 144611055) is acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate.
What is the SMILES notation for acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate?
The canonical SMILES for acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate is COc1nc(C)nc(C2CCNCC2)c1C(=O)OC(C)=O.
What is the InChIKey of acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate?
The InChIKey is HXNNBYUJJTXONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8-16-12(10-4-6-15-7-5-10)11(13(17-8)20-3)14(19)21-9(2)18/h10,15H,4-7H2,1-3H3.
What are the key properties of acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate?
acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-methoxy-2-methyl-6-piperidin-4-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 144611055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).