(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate

C15H14N2O3S — CID 166950056

IUPAC(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H14N2O3S/c1-10(2)14(19)20-9-21-15-16-12(8-13(18)17-15)11-6-4-3-5-7-11/h3-8H,1,9H2,2H3,(H,16,17,18)
InChIKeyNZXGQCGAPGHFJP-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.61
Rot. Bonds5

About (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate

(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate (PubChem CID 166950056) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate
PubChem CID166950056
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H14N2O3S/c1-10(2)14(19)20-9-21-15-16-12(8-13(18)17-15)11-6-4-3-5-7-11/h3-8H,1,9H2,2H3,(H,16,17,18)
InChIKeyNZXGQCGAPGHFJP-UHFFFAOYSA-N
XLogP2.61
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate?
The IUPAC name of (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate (CID 166950056) is (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate?
The canonical SMILES for (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCSc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate?
The InChIKey is NZXGQCGAPGHFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10(2)14(19)20-9-21-15-16-12(8-13(18)17-15)11-6-4-3-5-7-11/h3-8H,1,9H2,2H3,(H,16,17,18).
What are the key properties of (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate?
(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate has a molecular weight of 302.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 166950056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).