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

C21H24N2O3S — CID 135521625

IUPAC2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1
InChIInChI=1S/C21H24N2O3S/c1-5-6-15-9-19(24)23-21(22-15)27-11-14-8-20(25)26-18-7-13(4)16(12(2)3)10-17(14)18/h7-10,12H,5-6,11H2,1-4H3,(H,22,23,24)
InChIKeyGRBAGENCTAKSBH-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.55
Rot. Bonds6

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

2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135521625) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135521625
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1
InChIInChI=1S/C21H24N2O3S/c1-5-6-15-9-19(24)23-21(22-15)27-11-14-8-20(25)26-18-7-13(4)16(12(2)3)10-17(14)18/h7-10,12H,5-6,11H2,1-4H3,(H,22,23,24)
InChIKeyGRBAGENCTAKSBH-UHFFFAOYSA-N
XLogP4.55
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.55
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-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135521625) is 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1.
What is the InChIKey of 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is GRBAGENCTAKSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-6-15-9-19(24)23-21(22-15)27-11-14-8-20(25)26-18-7-13(4)16(12(2)3)10-17(14)18/h7-10,12H,5-6,11H2,1-4H3,(H,22,23,24).
What are the key properties of 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 384.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135521625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).