ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C26H26N2O3S — CID 27646179

IUPACethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C26H26N2O3S/c1-4-30-25(29)22-17(2)28(3)26(32)27-24(22)23-20-13-9-8-12-19(20)14-15-21(23)31-16-18-10-6-5-7-11-18/h5-15,24H,4,16H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeyDMQFWNZFHTUUMJ-DEOSSOPVSA-N
MW446.57 g/mol
LogP5.12
Rot. Bonds6

About ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 27646179) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID27646179
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Nameethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C26H26N2O3S/c1-4-30-25(29)22-17(2)28(3)26(32)27-24(22)23-20-13-9-8-12-19(20)14-15-21(23)31-16-18-10-6-5-7-11-18/h5-15,24H,4,16H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeyDMQFWNZFHTUUMJ-DEOSSOPVSA-N
XLogP5.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-(5-ethoxy-2-nitro-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 126341483
1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1033994
1-[6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529568
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846477
methyl 6-[2-[2-[1-(5-methoxycarbonyl-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-6-yl)naphthalen-2-yl]oxyethoxy]naphthalen-1-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21235543
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3929938
ethyl (6R)-6-(4-benzoyloxy-3-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1047803
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048
ethyl (4S)-4-(2-acetyloxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1102744
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 19256451

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 27646179) is ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DMQFWNZFHTUUMJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-4-30-25(29)22-17(2)28(3)26(32)27-24(22)23-20-13-9-8-12-19(20)14-15-21(23)31-16-18-10-6-5-7-11-18/h5-15,24H,4,16H2,1-3H3,(H,27,32)/t24-/m0/s1.
What are the key properties of ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3,4-dimethyl-6-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 27646179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).