methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine

C24H25F3N4O3 — CID 142084894

About methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine

methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine (PubChem CID 142084894) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine.

Molecular Properties

• Compound Name: methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine
• PubChem CID: 142084894
• Molecular Formula: C24H25F3N4O3
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.19
• IUPAC Name: methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine
• SMILES: C/C=C\N=C\C.CCC1=C(C(=O)OC)[C@H](c2ccc(F)cc2O)N=C(c2ncc(F)cc2F)N1
• InChI: InChI=1S/C19H16F3N3O3.C5H9N/c1-3-13-15(19(27)28-2)16(11-5-4-9(20)7-14(11)26)25-18(24-13)17-12(22)6-10(21)8-23-17;1-3-5-6-4-2/h4-8,16,26H,3H2,1-2H3,(H,24,25);3-5H,1-2H3/b;5-3-,6-4+/t16-;/m0./s1
• InChIKey: YXBOTNKZGMRCKT-MLNGGIPMSA-N
• XLogP: 4.74
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine?

The IUPAC name of methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine (CID 142084894) is methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine.

What is the SMILES notation for methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine?

The canonical SMILES for methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine is C/C=C\N=C\C.CCC1=C(C(=O)OC)[C@H](c2ccc(F)cc2O)N=C(c2ncc(F)cc2F)N1.

What is the InChIKey of methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine?

The InChIKey is YXBOTNKZGMRCKT-MLNGGIPMSA-N. The full InChI is InChI=1S/C19H16F3N3O3.C5H9N/c1-3-13-15(19(27)28-2)16(11-5-4-9(20)7-14(11)26)25-18(24-13)17-12(22)6-10(21)8-23-17;1-3-5-6-4-2/h4-8,16,26H,3H2,1-2H3,(H,24,25);3-5H,1-2H3/b;5-3-,6-4+/t16-;/m0./s1.

What are the key properties of methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine?

methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine has a molecular weight of 474.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-(3,5-difluoro-2-pyridinyl)-6-ethyl-4-(4-fluoro-2-hydroxyphenyl)-1,4-dihydropyrimidine-5-carboxylate;N-[(Z)-prop-1-enyl]ethanimine is sourced from PubChem (CID 142084894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).