methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C22H26N2O4S — CID 8863452

IUPACmethyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC[C@@H](C)N1C(=S)N[C@@H](c2ccc3cc(OC)ccc3c2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H26N2O4S/c1-13(12-26-3)24-14(2)19(21(25)28-5)20(23-22(24)29)17-7-6-16-11-18(27-4)9-8-15(16)10-17/h6-11,13,20H,12H2,1-5H3,(H,23,29)/t13-,20+/m1/s1
InChIKeyMPTFTQDGVBOGTC-XCLFUZPHSA-N
MW414.53 g/mol
LogP3.56
Rot. Bonds6

About methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8863452) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8863452
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Namemethyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC[C@@H](C)N1C(=S)N[C@@H](c2ccc3cc(OC)ccc3c2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H26N2O4S/c1-13(12-26-3)24-14(2)19(21(25)28-5)20(23-22(24)29)17-7-6-16-11-18(27-4)9-8-15(16)10-17/h6-11,13,20H,12H2,1-5H3,(H,23,29)/t13-,20+/m1/s1
InChIKeyMPTFTQDGVBOGTC-XCLFUZPHSA-N
XLogP3.56
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6S)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-naphthalen-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863428
methyl (6S)-6-(4-methoxycarbonylphenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449551
methyl (6R)-6-(3,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863479
methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449508
methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449535
ethyl (6R)-6-(3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449475
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520
methyl 6-(3-methoxyphenyl)-4-methyl-3-(2-methylpropyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588729
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863357
2-methoxyethyl (6S)-3-ethyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822089
2-methylpropyl (4R)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872331
2-methoxyethyl (6R)-3-ethyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822090

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8863452) is methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC[C@@H](C)N1C(=S)N[C@@H](c2ccc3cc(OC)ccc3c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MPTFTQDGVBOGTC-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-13(12-26-3)24-14(2)19(21(25)28-5)20(23-22(24)29)17-7-6-16-11-18(27-4)9-8-15(16)10-17/h6-11,13,20H,12H2,1-5H3,(H,23,29)/t13-,20+/m1/s1.
What are the key properties of methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8863452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).