ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C19H25F2N3O2S — CID 8863838

IUPACethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCCN(C)C)C(=S)N[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C19H25F2N3O2S/c1-5-26-18(25)16-12(2)24(10-6-9-23(3)4)19(27)22-17(16)14-8-7-13(20)11-15(14)21/h7-8,11,17H,5-6,9-10H2,1-4H3,(H,22,27)/t17-/m1/s1
InChIKeyGIITXLCBUOTSSH-QGZVFWFLSA-N
MW397.49 g/mol
LogP2.98
Rot. Bonds7

About ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8863838) has the molecular formula C19H25F2N3O2S and a molecular weight of 397.49 g/mol. Its IUPAC name is ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8863838
Molecular FormulaC19H25F2N3O2S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Nameethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CCCN(C)C)C(=S)N[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C19H25F2N3O2S/c1-5-26-18(25)16-12(2)24(10-6-9-23(3)4)19(27)22-17(16)14-8-7-13(20)11-15(14)21/h7-8,11,17H,5-6,9-10H2,1-4H3,(H,22,27)/t17-/m1/s1
InChIKeyGIITXLCBUOTSSH-QGZVFWFLSA-N
XLogP2.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649620
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 19256451
ethyl (6R)-6-(2,6-difluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448966
methyl 6-(2,4-difluorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442427
6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 43033621
3-[(6R)-6-(3-fluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8864057
ethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2386551
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8947585
methyl (6R)-6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7939304
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)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8863838) is ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CCCN(C)C)C(=S)N[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GIITXLCBUOTSSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25F2N3O2S/c1-5-26-18(25)16-12(2)24(10-6-9-23(3)4)19(27)22-17(16)14-8-7-13(20)11-15(14)21/h7-8,11,17H,5-6,9-10H2,1-4H3,(H,22,27)/t17-/m1/s1.
What are the key properties of ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8863838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).