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

C14H21N3O2S — CID 116687839

IUPACtert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ncc(CNC2CC2)cn1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-12(18)9-20-13-16-7-10(8-17-13)6-15-11-4-5-11/h7-8,11,15H,4-6,9H2,1-3H3
InChIKeyMZSSFBRURXGODO-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.16
Rot. Bonds6

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

tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 116687839) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate
PubChem CID116687839
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nametert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ncc(CNC2CC2)cn1
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)19-12(18)9-20-13-16-7-10(8-17-13)6-15-11-4-5-11/h7-8,11,15H,4-6,9H2,1-3H3
InChIKeyMZSSFBRURXGODO-UHFFFAOYSA-N
XLogP2.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate
CID 116687827
tert-butyl 2-[[5-(methylaminomethyl)-2-pyridinyl]sulfanyl]acetate
CID 116687805
N-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrimidin-5-yl]methyl]cyclopropanamine
CID 113388685
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
N-[[2-(methylsulfanylmethyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 62757142
tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
CID 107239611
tert-butyl N-[4-[(cycloheptylamino)methyl]phenyl]carbamate
CID 107239571

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate (CID 116687839) is tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate is CC(C)(C)OC(=O)CSc1ncc(CNC2CC2)cn1.
What is the InChIKey of tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is MZSSFBRURXGODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)19-12(18)9-20-13-16-7-10(8-17-13)6-15-11-4-5-11/h7-8,11,15H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate?
tert-butyl 2-[5-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 295.41 g/mol, XLogP of 2.16, 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-[(cyclopropylamino)methyl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 116687839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).