methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate

C13H18N4O3S — CID 139057389

IUPACmethyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate
SMILESCOC(=O)C(=C/Nc1nc(C)cc(C)n1)/N=C(\OC)SC
InChIInChI=1S/C13H18N4O3S/c1-8-6-9(2)16-12(15-8)14-7-10(11(18)19-3)17-13(20-4)21-5/h6-7H,1-5H3,(H,14,15,16)/b10-7-,17-13+
InChIKeyBOCREICRWFFJQH-SLFJUGRTSA-N
MW310.38 g/mol
LogP1.89
Rot. Bonds4

About methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate

methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate (PubChem CID 139057389) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate
PubChem CID139057389
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Namemethyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate
SMILESCOC(=O)C(=C/Nc1nc(C)cc(C)n1)/N=C(\OC)SC
InChIInChI=1S/C13H18N4O3S/c1-8-6-9(2)16-12(15-8)14-7-10(11(18)19-3)17-13(20-4)21-5/h6-7H,1-5H3,(H,14,15,16)/b10-7-,17-13+
InChIKeyBOCREICRWFFJQH-SLFJUGRTSA-N
XLogP1.89
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate (CID 139057389) is methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate is COC(=O)C(=C/Nc1nc(C)cc(C)n1)/N=C(\OC)SC.
What is the InChIKey of methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate?
The InChIKey is BOCREICRWFFJQH-SLFJUGRTSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8-6-9(2)16-12(15-8)14-7-10(11(18)19-3)17-13(20-4)21-5/h6-7H,1-5H3,(H,14,15,16)/b10-7-,17-13+.
What are the key properties of methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate?
methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate has a molecular weight of 310.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[[methoxy(methylsulfanyl)methylidene]amino]prop-2-enoate is sourced from PubChem (CID 139057389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).