2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide

C16H16ClN3O2S — CID 135952731

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NC1CC1
InChIInChI=1S/C16H16ClN3O2S/c17-11-3-1-2-10(6-11)9-23-16-19-13(8-15(22)20-16)7-14(21)18-12-4-5-12/h1-3,6,8,12H,4-5,7,9H2,(H,18,21)(H,19,20,22)
InChIKeyHBJMBWIIMVZKHQ-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.54
Rot. Bonds6

About 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide

2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide (PubChem CID 135952731) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide
PubChem CID135952731
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NC1CC1
InChIInChI=1S/C16H16ClN3O2S/c17-11-3-1-2-10(6-11)9-23-16-19-13(8-15(22)20-16)7-14(21)18-12-4-5-12/h1-3,6,8,12H,4-5,7,9H2,(H,18,21)(H,19,20,22)
InChIKeyHBJMBWIIMVZKHQ-UHFFFAOYSA-N
XLogP2.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide (CID 135952731) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide is O=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NC1CC1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide?
The InChIKey is HBJMBWIIMVZKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-11-3-1-2-10(6-11)9-23-16-19-13(8-15(22)20-16)7-14(21)18-12-4-5-12/h1-3,6,8,12H,4-5,7,9H2,(H,18,21)(H,19,20,22).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide has a molecular weight of 349.84 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 135952731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).