methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate

C23H29Cl2N5O5S — CID 59224682

IUPACmethyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate
SMILESCOC(=O)c1cc(-c2cc(SCCC(=O)NCCCNC(=O)OC(C)(C)C)nc(N)n2)c(Cl)cc1Cl
InChIInChI=1S/C23H29Cl2N5O5S/c1-23(2,3)35-22(33)28-8-5-7-27-18(31)6-9-36-19-12-17(29-21(26)30-19)13-10-14(20(32)34-4)16(25)11-15(13)24/h10-12H,5-9H2,1-4H3,(H,27,31)(H,28,33)(H2,26,29,30)
InChIKeyGOFWRWMEMUKKJK-UHFFFAOYSA-N
MW558.49 g/mol
LogP4.33
Rot. Bonds10

About methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate

methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate (PubChem CID 59224682) has the molecular formula C23H29Cl2N5O5S and a molecular weight of 558.49 g/mol. Its IUPAC name is methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate
PubChem CID59224682
Molecular FormulaC23H29Cl2N5O5S
Molecular Weight558.49 g/mol
Exact Mass557.13
IUPAC Namemethyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate
SMILESCOC(=O)c1cc(-c2cc(SCCC(=O)NCCCNC(=O)OC(C)(C)C)nc(N)n2)c(Cl)cc1Cl
InChIInChI=1S/C23H29Cl2N5O5S/c1-23(2,3)35-22(33)28-8-5-7-27-18(31)6-9-36-19-12-17(29-21(26)30-19)13-10-14(20(32)34-4)16(25)11-15(13)24/h10-12H,5-9H2,1-4H3,(H,27,31)(H,28,33)(H2,26,29,30)
InChIKeyGOFWRWMEMUKKJK-UHFFFAOYSA-N
XLogP4.33
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate?
The IUPAC name of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate (CID 59224682) is methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate.
What is the SMILES notation for methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate?
The canonical SMILES for methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate is COC(=O)c1cc(-c2cc(SCCC(=O)NCCCNC(=O)OC(C)(C)C)nc(N)n2)c(Cl)cc1Cl.
What is the InChIKey of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate?
The InChIKey is GOFWRWMEMUKKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N5O5S/c1-23(2,3)35-22(33)28-8-5-7-27-18(31)6-9-36-19-12-17(29-21(26)30-19)13-10-14(20(32)34-4)16(25)11-15(13)24/h10-12H,5-9H2,1-4H3,(H,27,31)(H,28,33)(H2,26,29,30).
What are the key properties of methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate?
methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate has a molecular weight of 558.49 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate is sourced from PubChem (CID 59224682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).