[phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

C21H21N3O3S — CID 137316814

IUPAC[phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OC(c2ccccc2)c2ccccn2)c(=O)[nH]1
InChIInChI=1S/C21H21N3O3S/c1-14-16(20(26)24-21(23-14)28-2)11-12-18(25)27-19(15-8-4-3-5-9-15)17-10-6-7-13-22-17/h3-10,13,19H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyNNYWYZLEVOBURM-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.46
Rot. Bonds7

About [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

[phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (PubChem CID 137316814) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
PubChem CID137316814
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OC(c2ccccc2)c2ccccn2)c(=O)[nH]1
InChIInChI=1S/C21H21N3O3S/c1-14-16(20(26)24-21(23-14)28-2)11-12-18(25)27-19(15-8-4-3-5-9-15)17-10-6-7-13-22-17/h3-10,13,19H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyNNYWYZLEVOBURM-UHFFFAOYSA-N
XLogP3.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 137296644
3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 137287411
[(3-fluorophenyl)-pyridin-2-ylmethyl] 3-(4-fluorophenyl)propanoate
CID 56528264
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 137296539
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137282541
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137276080
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 137284829
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate
CID 56528308
[(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 136702331
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137287401

Frequently Asked Questions

What is the IUPAC name of [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (CID 137316814) is [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OC(c2ccccc2)c2ccccn2)c(=O)[nH]1.
What is the InChIKey of [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The InChIKey is NNYWYZLEVOBURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-16(20(26)24-21(23-14)28-2)11-12-18(25)27-19(15-8-4-3-5-9-15)17-10-6-7-13-22-17/h3-10,13,19H,11-12H2,1-2H3,(H,23,24,26).
What are the key properties of [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
[phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate has a molecular weight of 395.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 137316814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).