methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H18F2N2O3S — CID 2426954

IUPACmethyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H18F2N2O3S/c1-12-16(18(25)26-2)17(13-8-10-15(11-9-13)27-19(21)22)23-20(28)24(12)14-6-4-3-5-7-14/h3-11,17,19H,1-2H3,(H,23,28)/t17-/m0/s1
InChIKeyBGUZPWBMAMOGNC-KRWDZBQOSA-N
MW404.44 g/mol
LogP4.17
Rot. Bonds5

About methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2426954) has the molecular formula C20H18F2N2O3S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2426954
Molecular FormulaC20H18F2N2O3S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namemethyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H18F2N2O3S/c1-12-16(18(25)26-2)17(13-8-10-15(11-9-13)27-19(21)22)23-20(28)24(12)14-6-4-3-5-7-14/h3-11,17,19H,1-2H3,(H,23,28)/t17-/m0/s1
InChIKeyBGUZPWBMAMOGNC-KRWDZBQOSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 2426954) is methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(OC(F)F)cc1.
What is the InChIKey of methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BGUZPWBMAMOGNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F2N2O3S/c1-12-16(18(25)26-2)17(13-8-10-15(11-9-13)27-19(21)22)23-20(28)24(12)14-6-4-3-5-7-14/h3-11,17,19H,1-2H3,(H,23,28)/t17-/m0/s1.
What are the key properties of methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2426954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).