tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate

C14H23N3O2S — CID 116687827

IUPACtert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate
SMILESCC(C)NCc1cnc(SCC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C14H23N3O2S/c1-10(2)15-6-11-7-16-13(17-8-11)20-9-12(18)19-14(3,4)5/h7-8,10,15H,6,9H2,1-5H3
InChIKeyWNUBVVPHDONOCY-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.41
Rot. Bonds6

About tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate

tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 116687827) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate
PubChem CID116687827
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nametert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate
SMILESCC(C)NCc1cnc(SCC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C14H23N3O2S/c1-10(2)15-6-11-7-16-13(17-8-11)20-9-12(18)19-14(3,4)5/h7-8,10,15H,6,9H2,1-5H3
InChIKeyWNUBVVPHDONOCY-UHFFFAOYSA-N
XLogP2.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate (CID 116687827) is tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate is CC(C)NCc1cnc(SCC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is WNUBVVPHDONOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10(2)15-6-11-7-16-13(17-8-11)20-9-12(18)19-14(3,4)5/h7-8,10,15H,6,9H2,1-5H3.
What are the key properties of tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate?
tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 297.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 116687827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).