tert-butyl 3-(pyrimidin-2-ylamino)propanoate

C11H17N3O2 — CID 141113338

IUPACtert-butyl 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ncccn1
InChIInChI=1S/C11H17N3O2/c1-11(2,3)16-9(15)5-8-14-10-12-6-4-7-13-10/h4,6-7H,5,8H2,1-3H3,(H,12,13,14)
InChIKeyHKAOPVKWQBFRKM-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.62
Rot. Bonds4

About tert-butyl 3-(pyrimidin-2-ylamino)propanoate

tert-butyl 3-(pyrimidin-2-ylamino)propanoate (PubChem CID 141113338) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is tert-butyl 3-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(pyrimidin-2-ylamino)propanoate
PubChem CID141113338
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Nametert-butyl 3-(pyrimidin-2-ylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ncccn1
InChIInChI=1S/C11H17N3O2/c1-11(2,3)16-9(15)5-8-14-10-12-6-4-7-13-10/h4,6-7H,5,8H2,1-3H3,(H,12,13,14)
InChIKeyHKAOPVKWQBFRKM-UHFFFAOYSA-N
XLogP1.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
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tert-butyl 4-[(3-carbamoyl-2-pyridinyl)amino]-4-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of tert-butyl 3-(pyrimidin-2-ylamino)propanoate (CID 141113338) is tert-butyl 3-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for tert-butyl 3-(pyrimidin-2-ylamino)propanoate is CC(C)(C)OC(=O)CCNc1ncccn1.
What is the InChIKey of tert-butyl 3-(pyrimidin-2-ylamino)propanoate?
The InChIKey is HKAOPVKWQBFRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-11(2,3)16-9(15)5-8-14-10-12-6-4-7-13-10/h4,6-7H,5,8H2,1-3H3,(H,12,13,14).
What are the key properties of tert-butyl 3-(pyrimidin-2-ylamino)propanoate?
tert-butyl 3-(pyrimidin-2-ylamino)propanoate has a molecular weight of 223.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 141113338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).