ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate

C17H22N2O3S — CID 6936940

IUPACethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(SC)N(C)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O3S/c1-6-22-16(20)14-11(2)18-17(23-5)19(3)15(14)12-7-9-13(21-4)10-8-12/h7-10,15H,6H2,1-5H3/t15-/m1/s1
InChIKeySQRPSZILNSEHKL-OAHLLOKOSA-N
MW334.44 g/mol
LogP3.24
Rot. Bonds4

About ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate

ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate (PubChem CID 6936940) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
PubChem CID6936940
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(SC)N(C)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C17H22N2O3S/c1-6-22-16(20)14-11(2)18-17(23-5)19(3)15(14)12-7-9-13(21-4)10-8-12/h7-10,15H,6H2,1-5H3/t15-/m1/s1
InChIKeySQRPSZILNSEHKL-OAHLLOKOSA-N
XLogP3.24
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3,6-dimethyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 14415463
diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 21373629
ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341629
ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 982436
ethyl (2Z)-2-[(2-fluorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5344033
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
ethyl (2E,5S)-5-(4-bromophenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27307863
ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4153288
ethyl (2E,5R)-2-[(4-iodophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98146186
ethyl (2Z,5S)-5-(4-bromophenyl)-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 93026991
ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286952
ethyl (2E)-2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22304688

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate (CID 6936940) is ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N=C(SC)N(C)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The InChIKey is SQRPSZILNSEHKL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-6-22-16(20)14-11(2)18-17(23-5)19(3)15(14)12-7-9-13(21-4)10-8-12/h7-10,15H,6H2,1-5H3/t15-/m1/s1.
What are the key properties of ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6936940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).