methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate

C28H28FN3O3 — CID 135693578

IUPACmethyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2ccc(OC)cc2)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H28FN3O3/c1-19-25(27(33)35-3)26(22-10-7-11-23(29)16-22)31-28(32(19)18-21-8-5-4-6-9-21)30-17-20-12-14-24(34-2)15-13-20/h4-16,26H,17-18H2,1-3H3,(H,30,31)/t26-/m0/s1
InChIKeyUIMSXZLBMOIYCC-SANMLTNESA-N
MW473.55 g/mol
LogP4.98
Rot. Bonds7

About methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135693578) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135693578
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Namemethyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2ccc(OC)cc2)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H28FN3O3/c1-19-25(27(33)35-3)26(22-10-7-11-23(29)16-22)31-28(32(19)18-21-8-5-4-6-9-21)30-17-20-12-14-24(34-2)15-13-20/h4-16,26H,17-18H2,1-3H3,(H,30,31)/t26-/m0/s1
InChIKeyUIMSXZLBMOIYCC-SANMLTNESA-N
XLogP4.98
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate (CID 135693578) is methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/Cc2ccc(OC)cc2)N[C@H]1c1cccc(F)c1.
What is the InChIKey of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UIMSXZLBMOIYCC-SANMLTNESA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-19-25(27(33)35-3)26(22-10-7-11-23(29)16-22)31-28(32(19)18-21-8-5-4-6-9-21)30-17-20-12-14-24(34-2)15-13-20/h4-16,26H,17-18H2,1-3H3,(H,30,31)/t26-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135693578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).