[2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate

C12H16N2O3S — CID 170142647

IUPAC[2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)Sc1ccnc(=O)[nH]1
InChIInChI=1S/C12H16N2O3S/c1-8(2)10(15)17-7-12(3,4)18-9-5-6-13-11(16)14-9/h5-6H,1,7H2,2-4H3,(H,13,14,16)
InChIKeyVIURVVCKKWNWDH-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.76
Rot. Bonds5

About [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate

[2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate (PubChem CID 170142647) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate
PubChem CID170142647
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name[2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)Sc1ccnc(=O)[nH]1
InChIInChI=1S/C12H16N2O3S/c1-8(2)10(15)17-7-12(3,4)18-9-5-6-13-11(16)14-9/h5-6H,1,7H2,2-4H3,(H,13,14,16)
InChIKeyVIURVVCKKWNWDH-UHFFFAOYSA-N
XLogP1.76
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylprop-2-enoate;6-methyl-1H-pyrimidin-2-one
CID 175843708
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] benzene-1,2-dicarboxylate
CID 139753274
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate (CID 170142647) is [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)Sc1ccnc(=O)[nH]1.
What is the InChIKey of [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate?
The InChIKey is VIURVVCKKWNWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(2)10(15)17-7-12(3,4)18-9-5-6-13-11(16)14-9/h5-6H,1,7H2,2-4H3,(H,13,14,16).
What are the key properties of [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate?
[2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate has a molecular weight of 268.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170142647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).