benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate

C22H21FN2O3S — CID 7419099

IUPACbenzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
SMILESCc1nc(SCC(=O)OCc2ccccc2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c1-15-19(12-16-8-10-18(23)11-9-16)21(27)25(2)22(24-15)29-14-20(26)28-13-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3
InChIKeyQKPNCXBWYICRAP-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.65
Rot. Bonds7

About benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate

benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate (PubChem CID 7419099) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
PubChem CID7419099
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Namebenzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
SMILESCc1nc(SCC(=O)OCc2ccccc2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O3S/c1-15-19(12-16-8-10-18(23)11-9-16)21(27)25(2)22(24-15)29-14-20(26)28-13-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3
InChIKeyQKPNCXBWYICRAP-UHFFFAOYSA-N
XLogP3.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
3-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42739166
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7265339
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
2-[(3-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301528
N-(4-fluorophenyl)-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739282
N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739676
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)hexanamide
CID 42739513
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[5-[4-(2-methylphenyl)piperazin-1-yl]-5-oxopentyl]sulfanylpyrimidin-4-one
CID 42739536
2-[(3,4-difluorophenyl)methylsulfanyl]-5-[(3-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 7301896
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate (CID 7419099) is benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate is Cc1nc(SCC(=O)OCc2ccccc2)n(C)c(=O)c1Cc1ccc(F)cc1.
What is the InChIKey of benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate?
The InChIKey is QKPNCXBWYICRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-15-19(12-16-8-10-18(23)11-9-16)21(27)25(2)22(24-15)29-14-20(26)28-13-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3.
What are the key properties of benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate?
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate has a molecular weight of 412.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 7419099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).