tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate

C15H24ClN5O3S — CID 59224707

IUPACtert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CCSc1cc(Cl)nc(N)n1
InChIInChI=1S/C15H24ClN5O3S/c1-15(2,3)24-14(23)19-7-4-6-18-11(22)5-8-25-12-9-10(16)20-13(17)21-12/h9H,4-8H2,1-3H3,(H,18,22)(H,19,23)(H2,17,20,21)
InChIKeyXFIIMRUHQZXCAK-UHFFFAOYSA-N
MW389.91 g/mol
LogP2.23
Rot. Bonds8

About tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate

tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate (PubChem CID 59224707) has the molecular formula C15H24ClN5O3S and a molecular weight of 389.91 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate
PubChem CID59224707
Molecular FormulaC15H24ClN5O3S
Molecular Weight389.91 g/mol
Exact Mass389.13
IUPAC Nametert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CCSc1cc(Cl)nc(N)n1
InChIInChI=1S/C15H24ClN5O3S/c1-15(2,3)24-14(23)19-7-4-6-18-11(22)5-8-25-12-9-10(16)20-13(17)21-12/h9H,4-8H2,1-3H3,(H,18,22)(H,19,23)(H2,17,20,21)
InChIKeyXFIIMRUHQZXCAK-UHFFFAOYSA-N
XLogP2.23
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 52.23
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-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate (CID 59224707) is tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)CCSc1cc(Cl)nc(N)n1.
What is the InChIKey of tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate?
The InChIKey is XFIIMRUHQZXCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN5O3S/c1-15(2,3)24-14(23)19-7-4-6-18-11(22)5-8-25-12-9-10(16)20-13(17)21-12/h9H,4-8H2,1-3H3,(H,18,22)(H,19,23)(H2,17,20,21).
What are the key properties of tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate?
tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate has a molecular weight of 389.91 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate is sourced from PubChem (CID 59224707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).