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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate
CID 59224682
5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid
CID 69011468
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate
CID 141218784
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
2-(2-amino-6-chloropyrimidin-4-yl)sulfanylacetic acid
CID 94830344
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262

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).