2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C18H17ClN2O3S — CID 135476403

IUPAC2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)n1
InChIInChI=1S/C18H17ClN2O3S/c1-3-4-12-7-16(22)21-18(20-12)25-9-11-6-17(23)24-15-5-10(2)14(19)8-13(11)15/h5-8H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyLYLBQFJFFIWIGI-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.08
Rot. Bonds5

About 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135476403) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135476403
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)n1
InChIInChI=1S/C18H17ClN2O3S/c1-3-4-12-7-16(22)21-18(20-12)25-9-11-6-17(23)24-15-5-10(2)14(19)8-13(11)15/h5-8H,3-4,9H2,1-2H3,(H,20,21,22)
InChIKeyLYLBQFJFFIWIGI-UHFFFAOYSA-N
XLogP4.08
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135476403) is 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)n1.
What is the InChIKey of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is LYLBQFJFFIWIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c1-3-4-12-7-16(22)21-18(20-12)25-9-11-6-17(23)24-15-5-10(2)14(19)8-13(11)15/h5-8H,3-4,9H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 376.87 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135476403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).