ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate

C18H29N3O3 — CID 166199240

IUPACethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(CC)C2CCCO2)cc(C(C)(C)C)n1
InChIInChI=1S/C18H29N3O3/c1-6-12(13-9-8-10-24-13)19-15-11-14(18(3,4)5)20-16(21-15)17(22)23-7-2/h11-13H,6-10H2,1-5H3,(H,19,20,21)
InChIKeySNUJSMIJBIXCCG-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.32
Rot. Bonds6

About ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate

ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate (PubChem CID 166199240) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate
PubChem CID166199240
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nameethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(CC)C2CCCO2)cc(C(C)(C)C)n1
InChIInChI=1S/C18H29N3O3/c1-6-12(13-9-8-10-24-13)19-15-11-14(18(3,4)5)20-16(21-15)17(22)23-7-2/h11-13H,6-10H2,1-5H3,(H,19,20,21)
InChIKeySNUJSMIJBIXCCG-UHFFFAOYSA-N
XLogP3.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate (CID 166199240) is ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate is CCOC(=O)c1nc(NC(CC)C2CCCO2)cc(C(C)(C)C)n1.
What is the InChIKey of ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate?
The InChIKey is SNUJSMIJBIXCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-6-12(13-9-8-10-24-13)19-15-11-14(18(3,4)5)20-16(21-15)17(22)23-7-2/h11-13H,6-10H2,1-5H3,(H,19,20,21).
What are the key properties of ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate?
ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-6-[1-(oxolan-2-yl)propylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 166199240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).