methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate

C27H27FN4O2 — CID 135693587

IUPACmethyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCc2ccccn2)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H27FN4O2/c1-19-24(26(33)34-2)25(21-11-8-12-22(28)17-21)31-27(30-16-14-23-13-6-7-15-29-23)32(19)18-20-9-4-3-5-10-20/h3-13,15,17,25H,14,16,18H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyOTIGNIYTQKIYDO-VWLOTQADSA-N
MW458.54 g/mol
LogP4.41
Rot. Bonds7

About methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135693587) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135693587
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Namemethyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCc2ccccn2)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H27FN4O2/c1-19-24(26(33)34-2)25(21-11-8-12-22(28)17-21)31-27(30-16-14-23-13-6-7-15-29-23)32(19)18-20-9-4-3-5-10-20/h3-13,15,17,25H,14,16,18H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyOTIGNIYTQKIYDO-VWLOTQADSA-N
XLogP4.41
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.41
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)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (CID 135693587) is methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCc2ccccn2)N[C@H]1c1cccc(F)c1.
What is the InChIKey of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OTIGNIYTQKIYDO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-19-24(26(33)34-2)25(21-11-8-12-22(28)17-21)31-27(30-16-14-23-13-6-7-15-29-23)32(19)18-20-9-4-3-5-10-20/h3-13,15,17,25H,14,16,18H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 4.41, 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)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135693587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).