ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride

C25H23Cl2F3N6O2 — CID 159801326

About ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride

ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride (PubChem CID 159801326) has the molecular formula C25H23Cl2F3N6O2 and a molecular weight of 567.40 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride
• PubChem CID: 159801326
• Molecular Formula: C25H23Cl2F3N6O2
• Molecular Weight: 567.40 g/mol
• Exact Mass: 566.12
• IUPAC Name: ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride
• SMILES: CCOC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccc(F)cc1Cl.Cl.[H]/N=C(\N)c1ncccc1F
• InChI: InChI=1S/C19H16ClF2N3O2.C6H6FN3.ClH/c1-3-27-19(26)15-10(2)24-18(17-14(22)5-4-8-23-17)25-16(15)12-7-6-11(21)9-13(12)20;7-4-2-1-3-10-5(4)6(8)9;/h4-9,16H,3H2,1-2H3,(H,24,25);1-3H,(H3,8,9);1H
• InChIKey: NJVDNUTZRPGBJR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 126.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.40
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride?

The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride (CID 159801326) is ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride.

What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride?

The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride is CCOC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccc(F)cc1Cl.Cl.[H]/N=C(\N)c1ncccc1F.

What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride?

The InChIKey is NJVDNUTZRPGBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O2.C6H6FN3.ClH/c1-3-27-19(26)15-10(2)24-18(17-14(22)5-4-8-23-17)25-16(15)12-7-6-11(21)9-13(12)20;7-4-2-1-3-10-5(4)6(8)9;/h4-9,16H,3H2,1-2H3,(H,24,25);1-3H,(H3,8,9);1H.

What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride?

ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride has a molecular weight of 567.40 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-4-fluorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate;3-fluoropyridine-2-carboximidamide;hydrochloride is sourced from PubChem (CID 159801326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).