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

C18H18N2O3S — CID 135468891

IUPAC2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)ccc23)n1
InChIInChI=1S/C18H18N2O3S/c1-3-4-13-9-16(21)20-18(19-13)24-10-12-8-17(22)23-15-7-11(2)5-6-14(12)15/h5-9H,3-4,10H2,1-2H3,(H,19,20,21)
InChIKeyOFMLFZIDFPAYRG-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.43
Rot. Bonds5

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

2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135468891) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135468891
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)ccc23)n1
InChIInChI=1S/C18H18N2O3S/c1-3-4-13-9-16(21)20-18(19-13)24-10-12-8-17(22)23-15-7-11(2)5-6-14(12)15/h5-9H,3-4,10H2,1-2H3,(H,19,20,21)
InChIKeyOFMLFZIDFPAYRG-UHFFFAOYSA-N
XLogP3.43
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135401317
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135521625
6-Benzyl-2-(3-methoxybenzylthio)pyrimidin-4(3H)-one
CID 136086734
6-(2,6-difluorobenzyl)-2-{[2-(3,5-dimethylphenoxy)ethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135442682
(2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135445564
4-[(2-methoxyphenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135511175
4-[(3-methoxyphenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135511176
2-{[2-(4-tert-butylphenoxy)ethyl]sulfanyl}-6-methyl-4(1H)-pyrimidinone
CID 135449349
3-Methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7998722
6-methyl-2-[2-(2-methylphenoxy)ethylsulfanyl]-1H-pyrimidin-4-one
CID 135427858
6-Benzyl-2-[2-(3,5-dimethylphenoxy)ethylthio]pyrimidin-4(3h)-one
CID 135430133
6-Isopropyl-2-{[2-(2-methylphenoxy)ethyl]sulfanyl}-3H-pyrimidin-4-one
CID 135476960

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135468891) is 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)ccc23)n1.
What is the InChIKey of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is OFMLFZIDFPAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-4-13-9-16(21)20-18(19-13)24-10-12-8-17(22)23-15-7-11(2)5-6-14(12)15/h5-9H,3-4,10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 342.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135468891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).