ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate

C29H26N2O5S — CID 155811649

IUPACethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc(OC)cc23)=N[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C29H26N2O5S/c1-4-35-28(33)26-17(2)30-29(31-27(26)22-11-7-9-18-8-5-6-10-21(18)22)37-16-19-14-25(32)36-24-13-12-20(34-3)15-23(19)24/h5-15,27H,4,16H2,1-3H3,(H,30,31)/t27-/m1/s1
InChIKeyOAWRNMRPMZPCKG-HHHXNRCGSA-N
MW514.60 g/mol
LogP5.73
Rot. Bonds6

About ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155811649) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID155811649
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Nameethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc(OC)cc23)=N[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C29H26N2O5S/c1-4-35-28(33)26-17(2)30-29(31-27(26)22-11-7-9-18-8-5-6-10-21(18)22)37-16-19-14-25(32)36-24-13-12-20(34-3)15-23(19)24/h5-15,27H,4,16H2,1-3H3,(H,30,31)/t27-/m1/s1
InChIKeyOAWRNMRPMZPCKG-HHHXNRCGSA-N
XLogP5.73
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (CID 155811649) is ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc(OC)cc23)=N[C@@H]1c1cccc2ccccc12.
What is the InChIKey of ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is OAWRNMRPMZPCKG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-4-35-28(33)26-17(2)30-29(31-27(26)22-11-7-9-18-8-5-6-10-21(18)22)37-16-19-14-25(32)36-24-13-12-20(34-3)15-23(19)24/h5-15,27H,4,16H2,1-3H3,(H,30,31)/t27-/m1/s1.
What are the key properties of ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[(6-methoxy-2-oxochromen-4-yl)methylsulfanyl]-6-methyl-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155811649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).