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

C26H30N2O3S — CID 110844659

IUPACpropan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(C)OC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C26H30N2O3S/c1-17(2)31-25(29)22-23(18-9-5-3-6-10-18)27-26(30)28-24(22)19-13-15-21(16-14-19)32-20-11-7-4-8-12-20/h3,5-6,9-10,13-17,20,24H,4,7-8,11-12H2,1-2H3,(H2,27,28,30)
InChIKeyRHMFTXCBGODYOH-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.83
Rot. Bonds6

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

propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844659) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844659
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Namepropan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(C)OC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C26H30N2O3S/c1-17(2)31-25(29)22-23(18-9-5-3-6-10-18)27-26(30)28-24(22)19-13-15-21(16-14-19)32-20-11-7-4-8-12-20/h3,5-6,9-10,13-17,20,24H,4,7-8,11-12H2,1-2H3,(H2,27,28,30)
InChIKeyRHMFTXCBGODYOH-UHFFFAOYSA-N
XLogP5.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844941
propan-2-yl 4-[4-[benzyl(ethyl)amino]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845547
propan-2-yl 2-oxo-6-phenyl-4-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842840
propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842654
propan-2-yl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845037
propan-2-yl 4-(4-cyclopentyloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843472
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844413
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843257
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846251
propan-2-yl 4-[4-(dimethylamino)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842690
ethyl 2-oxo-6-phenyl-4-(4-propylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843255

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844659) is propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC(C)OC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(SC2CCCCC2)cc1.
What is the InChIKey of propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RHMFTXCBGODYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-17(2)31-25(29)22-23(18-9-5-3-6-10-18)27-26(30)28-24(22)19-13-15-21(16-14-19)32-20-11-7-4-8-12-20/h3,5-6,9-10,13-17,20,24H,4,7-8,11-12H2,1-2H3,(H2,27,28,30).
What are the key properties of propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-cyclohexylsulfanylphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).