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

C23H26FN3O3 — CID 135998819

IUPACmethyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)C(c2cccc(F)c2)N/C1=N/Cc1ccc(OC)cc1
InChIInChI=1S/C23H26FN3O3/c1-5-27-15(2)20(22(28)30-4)21(17-7-6-8-18(24)13-17)26-23(27)25-14-16-9-11-19(29-3)12-10-16/h6-13,21H,5,14H2,1-4H3,(H,25,26)
InChIKeyHIUNYAMBQHVPAW-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.80
Rot. Bonds6

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

methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135998819) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135998819
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Namemethyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)C(c2cccc(F)c2)N/C1=N/Cc1ccc(OC)cc1
InChIInChI=1S/C23H26FN3O3/c1-5-27-15(2)20(22(28)30-4)21(17-7-6-8-18(24)13-17)26-23(27)25-14-16-9-11-19(29-3)12-10-16/h6-13,21H,5,14H2,1-4H3,(H,25,26)
InChIKeyHIUNYAMBQHVPAW-UHFFFAOYSA-N
XLogP3.80
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.80
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 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate (CID 135998819) is methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)C(c2cccc(F)c2)N/C1=N/Cc1ccc(OC)cc1.
What is the InChIKey of methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HIUNYAMBQHVPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-5-27-15(2)20(22(28)30-4)21(17-7-6-8-18(24)13-17)26-23(27)25-14-16-9-11-19(29-3)12-10-16/h6-13,21H,5,14H2,1-4H3,(H,25,26).
What are the key properties of methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-6-(3-fluorophenyl)-2-[(4-methoxyphenyl)methylimino]-4-methyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135998819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).