methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate

C16H17N3O4 — CID 90177839

IUPACmethyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate
SMILESCOOC(=O)c1c(-c2ccc(OC)cn2)nc(C)nc1C1CC1
InChIInChI=1S/C16H17N3O4/c1-9-18-14(10-4-5-10)13(16(20)23-22-3)15(19-9)12-7-6-11(21-2)8-17-12/h6-8,10H,4-5H2,1-3H3
InChIKeySKSXHZAEPGCDEF-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.45
Rot. Bonds5

About methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate

methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate (PubChem CID 90177839) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate
PubChem CID90177839
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Namemethyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate
SMILESCOOC(=O)c1c(-c2ccc(OC)cn2)nc(C)nc1C1CC1
InChIInChI=1S/C16H17N3O4/c1-9-18-14(10-4-5-10)13(16(20)23-22-3)15(19-9)12-7-6-11(21-2)8-17-12/h6-8,10H,4-5H2,1-3H3
InChIKeySKSXHZAEPGCDEF-UHFFFAOYSA-N
XLogP2.45
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate?
The IUPAC name of methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate (CID 90177839) is methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate.
What is the SMILES notation for methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate?
The canonical SMILES for methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate is COOC(=O)c1c(-c2ccc(OC)cn2)nc(C)nc1C1CC1.
What is the InChIKey of methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate?
The InChIKey is SKSXHZAEPGCDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9-18-14(10-4-5-10)13(16(20)23-22-3)15(19-9)12-7-6-11(21-2)8-17-12/h6-8,10H,4-5H2,1-3H3.
What are the key properties of methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate?
methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate has a molecular weight of 315.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-6-(5-methoxy-2-pyridinyl)-2-methylpyrimidine-5-carboperoxoate is sourced from PubChem (CID 90177839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).