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

C27H27FN4O2 — CID 135998808

IUPACmethyl 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)NC1c1cccc(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)
InChIKeyOTIGNIYTQKIYDO-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.41
Rot. Bonds7

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

methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135998808) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135998808
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Namemethyl 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)NC1c1cccc(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)
InChIKeyOTIGNIYTQKIYDO-UHFFFAOYSA-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'}

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

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Related Compounds

methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135693580
methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135871476
methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135998825
methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate
CID 135998811
methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135693583
methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate
CID 135925270
methyl (6R)-6-(3-fluorophenyl)-4-methyl-3-(3-methylbutyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449360
methyl (6R)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449148
methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
methyl (6S)-3-benzyl-6-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1034003
methyl (6S)-3-(2-methoxyethyl)-4-methyl-6-phenyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate
CID 135616981

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate (CID 135998808) is methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 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)NC1c1cccc(F)c1.
What is the InChIKey of methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OTIGNIYTQKIYDO-UHFFFAOYSA-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).
What are the key properties of methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate?
methyl 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 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135998808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).