2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C17H14ClN3OS — CID 18470304

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIInChI=1S/C17H14ClN3OS/c18-15-5-3-12(4-6-15)11-23-17-20-10-14(16(22)21-17)8-13-2-1-7-19-9-13/h1-7,9-10H,8,11H2,(H,20,21,22)
InChIKeyVUTFODMAZYPDOF-UHFFFAOYSA-N
MW343.84 g/mol
LogP3.70
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470304) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470304
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIInChI=1S/C17H14ClN3OS/c18-15-5-3-12(4-6-15)11-23-17-20-10-14(16(22)21-17)8-13-2-1-7-19-9-13/h1-7,9-10H,8,11H2,(H,20,21,22)
InChIKeyVUTFODMAZYPDOF-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470304) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCc2ccc(Cl)cc2)ncc1Cc1cccnc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is VUTFODMAZYPDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c18-15-5-3-12(4-6-15)11-23-17-20-10-14(16(22)21-17)8-13-2-1-7-19-9-13/h1-7,9-10H,8,11H2,(H,20,21,22).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 343.84 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).