methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate

C13H19N3O3S — CID 150644989

IUPACmethyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(SC)nc1NCC(C)(C)O
InChIInChI=1S/C13H19N3O3S/c1-13(2,18)8-15-11-9(5-6-10(17)19-3)7-14-12(16-11)20-4/h5-7,18H,8H2,1-4H3,(H,14,15,16)/b6-5+
InChIKeyJARMNFFKISXWDA-AATRIKPKSA-N
MW297.38 g/mol
LogP1.57
Rot. Bonds6

About methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate

methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate (PubChem CID 150644989) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
PubChem CID150644989
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namemethyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(SC)nc1NCC(C)(C)O
InChIInChI=1S/C13H19N3O3S/c1-13(2,18)8-15-11-9(5-6-10(17)19-3)7-14-12(16-11)20-4/h5-7,18H,8H2,1-4H3,(H,14,15,16)/b6-5+
InChIKeyJARMNFFKISXWDA-AATRIKPKSA-N
XLogP1.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate 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 (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate (CID 150644989) is methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(SC)nc1NCC(C)(C)O.
What is the InChIKey of methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is JARMNFFKISXWDA-AATRIKPKSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(2,18)8-15-11-9(5-6-10(17)19-3)7-14-12(16-11)20-4/h5-7,18H,8H2,1-4H3,(H,14,15,16)/b6-5+.
What are the key properties of methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 297.38 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 150644989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).