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

C17H21N3O5S — CID 9449508

IUPACmethyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC[C@@H](C)N1C(=S)N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H21N3O5S/c1-10(9-24-3)19-11(2)14(16(21)25-4)15(18-17(19)26)12-6-5-7-13(8-12)20(22)23/h5-8,10,15H,9H2,1-4H3,(H,18,26)/t10-,15-/m1/s1
InChIKeyUZWAAOUHWAMXHQ-MEBBXXQBSA-N
MW379.44 g/mol
LogP2.31
Rot. Bonds6

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

methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9449508) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9449508
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Namemethyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC[C@@H](C)N1C(=S)N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H21N3O5S/c1-10(9-24-3)19-11(2)14(16(21)25-4)15(18-17(19)26)12-6-5-7-13(8-12)20(22)23/h5-8,10,15H,9H2,1-4H3,(H,18,26)/t10-,15-/m1/s1
InChIKeyUZWAAOUHWAMXHQ-MEBBXXQBSA-N
XLogP2.31
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (6S)-4-methyl-6-(3-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449145
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)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
methyl (6S)-6-(6-methoxynaphthalen-2-yl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863452
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-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449535
2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649788
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863357
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 9449508) is methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC[C@@H](C)N1C(=S)N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UZWAAOUHWAMXHQ-MEBBXXQBSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-10(9-24-3)19-11(2)14(16(21)25-4)15(18-17(19)26)12-6-5-7-13(8-12)20(22)23/h5-8,10,15H,9H2,1-4H3,(H,18,26)/t10-,15-/m1/s1.
What are the key properties of methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9449508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).