tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate

C14H23N5O3S — CID 141218815

IUPACtert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCSc1ccnc(N)n1
InChIInChI=1S/C14H23N5O3S/c1-14(2,3)22-13(21)18-6-4-10(20)16-8-9-23-11-5-7-17-12(15)19-11/h5,7H,4,6,8-9H2,1-3H3,(H,16,20)(H,18,21)(H2,15,17,19)
InChIKeyNLVGYIHGERPDQP-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.18
Rot. Bonds7

About tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate (PubChem CID 141218815) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate
PubChem CID141218815
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC Nametert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCSc1ccnc(N)n1
InChIInChI=1S/C14H23N5O3S/c1-14(2,3)22-13(21)18-6-4-10(20)16-8-9-23-11-5-7-17-12(15)19-11/h5,7H,4,6,8-9H2,1-3H3,(H,16,20)(H,18,21)(H2,15,17,19)
InChIKeyNLVGYIHGERPDQP-UHFFFAOYSA-N
XLogP1.18
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate (CID 141218815) is tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCSc1ccnc(N)n1.
What is the InChIKey of tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate?
The InChIKey is NLVGYIHGERPDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-14(2,3)22-13(21)18-6-4-10(20)16-8-9-23-11-5-7-17-12(15)19-11/h5,7H,4,6,8-9H2,1-3H3,(H,16,20)(H,18,21)(H2,15,17,19).
What are the key properties of tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate has a molecular weight of 341.44 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(2-aminopyrimidin-4-yl)sulfanylethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 141218815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).