propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H28N2O4S — CID 110843257

IUPACpropan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCSc1ccc(C2NC(=O)NC(c3ccc(OC)cc3)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C24H28N2O4S/c1-5-14-31-19-12-8-17(9-13-19)22-20(23(27)30-15(2)3)21(25-24(28)26-22)16-6-10-18(29-4)11-7-16/h6-13,15,22H,5,14H2,1-4H3,(H2,25,26,28)
InChIKeyRWUORPGROUEKAT-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.91
Rot. Bonds8

About propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843257) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843257
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Namepropan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCSc1ccc(C2NC(=O)NC(c3ccc(OC)cc3)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C24H28N2O4S/c1-5-14-31-19-12-8-17(9-13-19)22-20(23(27)30-15(2)3)21(25-24(28)26-22)16-6-10-18(29-4)11-7-16/h6-13,15,22H,5,14H2,1-4H3,(H2,25,26,28)
InChIKeyRWUORPGROUEKAT-UHFFFAOYSA-N
XLogP4.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842690
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843831
propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843472
propan-2-yl 4-(3-ethoxy-4-propoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844177
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844413
ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843242
ethyl 2-oxo-6-phenyl-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843255
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842851
ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842831
propan-2-yl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 692892
propan-2-yl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2829425

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843257) is propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCSc1ccc(C2NC(=O)NC(c3ccc(OC)cc3)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RWUORPGROUEKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-5-14-31-19-12-8-17(9-13-19)22-20(23(27)30-15(2)3)21(25-24(28)26-22)16-6-10-18(29-4)11-7-16/h6-13,15,22H,5,14H2,1-4H3,(H2,25,26,28).
What are the key properties of propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).