butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate

C18H27N3O3 — CID 67094486

IUPACbutyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate
SMILESCCCCOC(=O)COc1nc(C2CC2)nc(NCC2CC2)c1C
InChIInChI=1S/C18H27N3O3/c1-3-4-9-23-15(22)11-24-18-12(2)16(19-10-13-5-6-13)20-17(21-18)14-7-8-14/h13-14H,3-11H2,1-2H3,(H,19,20,21)
InChIKeySRWBAVMLNGHLKL-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.21
Rot. Bonds10

About butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate

butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate (PubChem CID 67094486) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Namebutyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate
PubChem CID67094486
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namebutyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate
SMILESCCCCOC(=O)COc1nc(C2CC2)nc(NCC2CC2)c1C
InChIInChI=1S/C18H27N3O3/c1-3-4-9-23-15(22)11-24-18-12(2)16(19-10-13-5-6-13)20-17(21-18)14-7-8-14/h13-14H,3-11H2,1-2H3,(H,19,20,21)
InChIKeySRWBAVMLNGHLKL-UHFFFAOYSA-N
XLogP3.21
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate?
The IUPAC name of butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate (CID 67094486) is butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate.
What is the SMILES notation for butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate?
The canonical SMILES for butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate is CCCCOC(=O)COc1nc(C2CC2)nc(NCC2CC2)c1C.
What is the InChIKey of butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate?
The InChIKey is SRWBAVMLNGHLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-4-9-23-15(22)11-24-18-12(2)16(19-10-13-5-6-13)20-17(21-18)14-7-8-14/h13-14H,3-11H2,1-2H3,(H,19,20,21).
What are the key properties of butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate?
butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate has a molecular weight of 333.43 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-cyclopropyl-6-(cyclopropylmethylamino)-5-methylpyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 67094486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).