[[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate

C32H39N5O3 — CID 143677502

About [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate

[[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate (PubChem CID 143677502) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate.

Molecular Properties

• Compound Name: [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate
• PubChem CID: 143677502
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate
• SMILES: C=C(c1c(CC)nc(CCC)n(Cc2ccc(-c3ccccc3/C(=N/C)NOC=O)cc2)c1=O)N1CCCCC1
• InChI: InChI=1S/C32H39N5O3/c1-5-12-29-34-28(6-2)30(23(3)36-19-10-7-11-20-36)32(39)37(29)21-24-15-17-25(18-16-24)26-13-8-9-14-27(26)31(33-4)35-40-22-38/h8-9,13-18,22H,3,5-7,10-12,19-21H2,1-2,4H3,(H,33,35)
• InChIKey: RLISLXMLFWIZNV-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate?

The IUPAC name of [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate (CID 143677502) is [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate.

What is the SMILES notation for [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate?

The canonical SMILES for [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate is C=C(c1c(CC)nc(CCC)n(Cc2ccc(-c3ccccc3/C(=N/C)NOC=O)cc2)c1=O)N1CCCCC1.

What is the InChIKey of [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate?

The InChIKey is RLISLXMLFWIZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-5-12-29-34-28(6-2)30(23(3)36-19-10-7-11-20-36)32(39)37(29)21-24-15-17-25(18-16-24)26-13-8-9-14-27(26)31(33-4)35-40-22-38/h8-9,13-18,22H,3,5-7,10-12,19-21H2,1-2,4H3,(H,33,35).

What are the key properties of [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate?

[[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate has a molecular weight of 541.70 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[C-[2-[4-[[4-ethyl-6-oxo-5-(1-piperidin-1-ylethenyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-N-methylcarbonimidoyl]amino] formate is sourced from PubChem (CID 143677502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).