ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate

C20H26N2O3S — CID 27256057

IUPACethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCCCSC1=NC(C)=C(C(=O)OCC)[C@@H](c2ccccc2)N1C(C)=O
InChIInChI=1S/C20H26N2O3S/c1-5-7-13-26-20-21-14(3)17(19(24)25-6-2)18(22(20)15(4)23)16-11-9-8-10-12-16/h8-12,18H,5-7,13H2,1-4H3/t18-/m1/s1
InChIKeyZXABNUQZRKGDFP-GOSISDBHSA-N
MW374.51 g/mol
LogP4.32
Rot. Bonds6

About ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate

ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 27256057) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID27256057
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Nameethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCCCSC1=NC(C)=C(C(=O)OCC)[C@@H](c2ccccc2)N1C(C)=O
InChIInChI=1S/C20H26N2O3S/c1-5-7-13-26-20-21-14(3)17(19(24)25-6-2)18(22(20)15(4)23)16-11-9-8-10-12-16/h8-12,18H,5-7,13H2,1-4H3/t18-/m1/s1
InChIKeyZXABNUQZRKGDFP-GOSISDBHSA-N
XLogP4.32
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 7003889
ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39819551
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 53309512
ethyl 2-amino-3-butyl-4,6-diphenyl-4H-pyrimidine-5-carboxylate
CID 10691005
ethyl (5R)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 641896
ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 6934700
ethyl 7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51857790
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
ethyl (4R)-4-(4-methoxyphenyl)-3,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 6936940

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate (CID 27256057) is ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate is CCCCSC1=NC(C)=C(C(=O)OCC)[C@@H](c2ccccc2)N1C(C)=O.
What is the InChIKey of ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is ZXABNUQZRKGDFP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-5-7-13-26-20-21-14(3)17(19(24)25-6-2)18(22(20)15(4)23)16-11-9-8-10-12-16/h8-12,18H,5-7,13H2,1-4H3/t18-/m1/s1.
What are the key properties of ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate?
ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 27256057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).