2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C16H12Cl2N2OS — CID 4849248

IUPAC2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSCc2ccc(Cl)c(Cl)c2)nc2ccccn12
InChIInChI=1S/C16H12Cl2N2OS/c17-13-5-4-11(7-14(13)18)9-22-10-12-8-16(21)20-6-2-1-3-15(20)19-12/h1-8H,9-10H2
InChIKeyHRAXEMCXBLUVIA-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.43
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 4849248) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID4849248
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSCc2ccc(Cl)c(Cl)c2)nc2ccccn12
InChIInChI=1S/C16H12Cl2N2OS/c17-13-5-4-11(7-14(13)18)9-22-10-12-8-16(21)20-6-2-1-3-15(20)19-12/h1-8H,9-10H2
InChIKeyHRAXEMCXBLUVIA-UHFFFAOYSA-N
XLogP4.43
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 46332027
2-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51259735
2-[(3,5-dichlorophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 51293842
N-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide
CID 51216871
2-[(3-aminopyrazin-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 106678774
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210410
2-[(2-bromo-3-chloroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 103479249
2-[[ethyl-[(4-methylphenyl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 50787902
2-[(2-phenylethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671040
3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130602
2-[[[(R)-(3-chlorophenyl)-phenylmethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 94631355
2-[[(1-methylpyrazol-3-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 82881777

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 4849248) is 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSCc2ccc(Cl)c(Cl)c2)nc2ccccn12.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HRAXEMCXBLUVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c17-13-5-4-11(7-14(13)18)9-22-10-12-8-16(21)20-6-2-1-3-15(20)19-12/h1-8H,9-10H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 351.26 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 4849248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).