methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C28H31F2N5O6 — CID 87955611

About methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 87955611) has the molecular formula C28H31F2N5O6 and a molecular weight of 571.58 g/mol. Its IUPAC name is methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 87955611
• Molecular Formula: C28H31F2N5O6
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.22
• IUPAC Name: methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)NC(=O)N1N(C=O)CC(=O)CN1CCC(c2ccccn2)CC1
• InChI: InChI=1S/C28H31F2N5O6/c1-40-16-24-25(27(38)41-2)26(19-6-7-21(29)22(30)13-19)32-28(39)35(24)34(17-36)15-20(37)14-33-11-8-18(9-12-33)23-5-3-4-10-31-23/h3-7,10,13,17-18,26H,8-9,11-12,14-16H2,1-2H3,(H,32,39)
• InChIKey: HTYZDKVPFJHXIN-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 87955611) is methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)NC(=O)N1N(C=O)CC(=O)CN1CCC(c2ccccn2)CC1.

What is the InChIKey of methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is HTYZDKVPFJHXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O6/c1-40-16-24-25(27(38)41-2)26(19-6-7-21(29)22(30)13-19)32-28(39)35(24)34(17-36)15-20(37)14-33-11-8-18(9-12-33)23-5-3-4-10-31-23/h3-7,10,13,17-18,26H,8-9,11-12,14-16H2,1-2H3,(H,32,39).

What are the key properties of methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 571.58 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(3,4-difluorophenyl)-3-[formyl-[2-oxo-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]amino]-4-(methoxymethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 87955611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).