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

C21H22N2O5S — CID 135780564

IUPACmethyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1
InChIInChI=1S/C21H22N2O5S/c1-11(2)15-9-16-13(6-20(26)28-17(16)5-12(15)3)10-29-21-22-14(7-18(24)23-21)8-19(25)27-4/h5-7,9,11H,8,10H2,1-4H3,(H,22,23,24)
InChIKeyXFTXDBHXXUATCJ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.32
Rot. Bonds6

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

methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135780564) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135780564
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1
InChIInChI=1S/C21H22N2O5S/c1-11(2)15-9-16-13(6-20(26)28-17(16)5-12(15)3)10-29-21-22-14(7-18(24)23-21)8-19(25)27-4/h5-7,9,11H,8,10H2,1-4H3,(H,22,23,24)
InChIKeyXFTXDBHXXUATCJ-UHFFFAOYSA-N
XLogP3.32
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135780564) is methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1.
What is the InChIKey of methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is XFTXDBHXXUATCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-11(2)15-9-16-13(6-20(26)28-17(16)5-12(15)3)10-29-21-22-14(7-18(24)23-21)8-19(25)27-4/h5-7,9,11H,8,10H2,1-4H3,(H,22,23,24).
What are the key properties of methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 414.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).