2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C19H20N2O3S — CID 135401317

IUPAC2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3c(C)c(C)ccc23)n1
InChIInChI=1S/C19H20N2O3S/c1-4-5-14-9-16(22)21-19(20-14)25-10-13-8-17(23)24-18-12(3)11(2)6-7-15(13)18/h6-9H,4-5,10H2,1-3H3,(H,20,21,22)
InChIKeyHLITWPMVDCSQQC-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.74
Rot. Bonds5

About 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135401317) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135401317
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3c(C)c(C)ccc23)n1
InChIInChI=1S/C19H20N2O3S/c1-4-5-14-9-16(22)21-19(20-14)25-10-13-8-17(23)24-18-12(3)11(2)6-7-15(13)18/h6-9H,4-5,10H2,1-3H3,(H,20,21,22)
InChIKeyHLITWPMVDCSQQC-UHFFFAOYSA-N
XLogP3.74
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.74
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-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135521625
3-Methyl-7-[(7-methyl-2-oxochromen-4-yl)methylsulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7998722
6-Benzyl-2-[2-(3,5-dimethylphenoxy)ethylthio]pyrimidin-4(3h)-one
CID 135430133
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135468891
4-[(3,5-dimethylphenyl)methyl]-2-(3-phenoxypropylsulfanyl)-1H-pyrimidin-6-one
CID 136310601
5-methyl-2-[(2-oxobenzo[h]chromen-4-yl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 178300650
2-{[2-(2-isopropyl-4-methylphenoxy)ethyl]sulfanyl}-6-methyl-4(1H)-pyrimidinone
CID 135427865
2-[(7-ethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706543
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706569
2-[(6,7-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706616
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706644
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797615

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135401317) is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cc(=O)oc3c(C)c(C)ccc23)n1.
What is the InChIKey of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is HLITWPMVDCSQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-4-5-14-9-16(22)21-19(20-14)25-10-13-8-17(23)24-18-12(3)11(2)6-7-15(13)18/h6-9H,4-5,10H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 356.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135401317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).