4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

C24H24ClFN4O5 — CID 146182550

About 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 146182550) has the molecular formula C24H24ClFN4O5 and a molecular weight of 502.93 g/mol. Its IUPAC name is 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• PubChem CID: 146182550
• Molecular Formula: C24H24ClFN4O5
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.14
• IUPAC Name: 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cc(C)ccn2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H24ClFN4O5/c1-13-5-6-27-17(9-13)22-28-18(11-30-7-8-35-12-19(30)23(31)32)20(24(33)34-2)21(29-22)15-4-3-14(26)10-16(15)25/h3-6,9-10,19,21H,7-8,11-12H2,1-2H3,(H,28,29)(H,31,32)/t19?,21-/m0/s1
• InChIKey: AKYCVPSKQIRPII-QWAKEFERSA-N
• XLogP: 2.49
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

The IUPAC name of 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (CID 146182550) is 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

What is the SMILES notation for 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

The canonical SMILES for 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is COC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cc(C)ccn2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

The InChIKey is AKYCVPSKQIRPII-QWAKEFERSA-N. The full InChI is InChI=1S/C24H24ClFN4O5/c1-13-5-6-27-17(9-13)22-28-18(11-30-7-8-35-12-19(30)23(31)32)20(24(33)34-2)21(29-22)15-4-3-14(26)10-16(15)25/h3-6,9-10,19,21H,7-8,11-12H2,1-2H3,(H,28,29)(H,31,32)/t19?,21-/m0/s1.

What are the key properties of 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?

4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 502.93 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(4-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 146182550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).