methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate

C16H17FN2O2S — CID 141456297

IUPACmethyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(CS)nc1C(C)C
InChIInChI=1S/C16H17FN2O2S/c1-9(2)14-13(16(20)21-3)15(19-12(8-22)18-14)10-4-6-11(17)7-5-10/h4-7,9,22H,8H2,1-3H3
InChIKeyQVCRHWDIEVRHNN-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.62
Rot. Bonds4

About methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate

methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate (PubChem CID 141456297) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate
PubChem CID141456297
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Namemethyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(CS)nc1C(C)C
InChIInChI=1S/C16H17FN2O2S/c1-9(2)14-13(16(20)21-3)15(19-12(8-22)18-14)10-4-6-11(17)7-5-10/h4-7,9,22H,8H2,1-3H3
InChIKeyQVCRHWDIEVRHNN-UHFFFAOYSA-N
XLogP3.62
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate (CID 141456297) is methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)nc(CS)nc1C(C)C.
What is the InChIKey of methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate?
The InChIKey is QVCRHWDIEVRHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-9(2)14-13(16(20)21-3)15(19-12(8-22)18-14)10-4-6-11(17)7-5-10/h4-7,9,22H,8H2,1-3H3.
What are the key properties of methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate?
methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 141456297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).