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

C29H26N2O4S — CID 155809125

IUPACethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc(C)cc23)=N[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C29H26N2O4S/c1-4-34-28(33)26-18(3)30-29(31-27(26)22-11-7-9-19-8-5-6-10-21(19)22)36-16-20-15-25(32)35-24-13-12-17(2)14-23(20)24/h5-15,27H,4,16H2,1-3H3,(H,30,31)/t27-/m1/s1
InChIKeyUQFREXZXWZEYEB-HHHXNRCGSA-N
MW498.60 g/mol
LogP6.03
Rot. Bonds5

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

ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155809125) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID155809125
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Nameethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc(C)cc23)=N[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C29H26N2O4S/c1-4-34-28(33)26-18(3)30-29(31-27(26)22-11-7-9-19-8-5-6-10-21(19)22)36-16-20-15-25(32)35-24-13-12-17(2)14-23(20)24/h5-15,27H,4,16H2,1-3H3,(H,30,31)/t27-/m1/s1
InChIKeyUQFREXZXWZEYEB-HHHXNRCGSA-N
XLogP6.03
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.03
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 ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate (CID 155809125) is ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(SCc2cc(=O)oc3ccc(C)cc23)=N[C@@H]1c1cccc2ccccc12.
What is the InChIKey of ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is UQFREXZXWZEYEB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-4-34-28(33)26-18(3)30-29(31-27(26)22-11-7-9-19-8-5-6-10-21(19)22)36-16-20-15-25(32)35-24-13-12-17(2)14-23(20)24/h5-15,27H,4,16H2,1-3H3,(H,30,31)/t27-/m1/s1.
What are the key properties of ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-naphthalen-1-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155809125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).