2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide

C20H18ClN3O3S — CID 2956841

IUPAC2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCC(Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H18ClN3O3S/c1-12(17(25)22-15-9-5-8-14(21)11-15)28-20-23-18(26)16(19(27)24-20)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,22,25)(H2,23,24,26,27)
InChIKeyCECFKIGPQZTEMT-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.84
Rot. Bonds6

About 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide

2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide (PubChem CID 2956841) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
PubChem CID2956841
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCC(Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H18ClN3O3S/c1-12(17(25)22-15-9-5-8-14(21)11-15)28-20-23-18(26)16(19(27)24-20)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,22,25)(H2,23,24,26,27)
InChIKeyCECFKIGPQZTEMT-UHFFFAOYSA-N
XLogP3.84
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide (CID 2956841) is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide is CC(Sc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
The InChIKey is CECFKIGPQZTEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-12(17(25)22-15-9-5-8-14(21)11-15)28-20-23-18(26)16(19(27)24-20)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,22,25)(H2,23,24,26,27).
What are the key properties of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide?
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide has a molecular weight of 415.90 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 2956841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).