2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C27H30N4O7 — CID 42756532

About 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42756532) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 42756532
• Molecular Formula: C27H30N4O7
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.21
• IUPAC Name: 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCCN1C(=O)NC(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCCOC)=C1C
• InChI: InChI=1S/C27H30N4O7/c1-4-15-30-18(2)24(26(33)38-17-16-37-3)25(29-27(30)34)20-8-10-21(11-9-20)28-23(32)14-7-19-5-12-22(13-6-19)31(35)36/h5-14,25H,4,15-17H2,1-3H3,(H,28,32)(H,29,34)/b14-7+
• InChIKey: PFNXFLUMLNLBRS-VGOFMYFVSA-N
• XLogP: 4.19
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42756532) is 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)C(C(=O)OCCOC)=C1C.

What is the InChIKey of 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is PFNXFLUMLNLBRS-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-4-15-30-18(2)24(26(33)38-17-16-37-3)25(29-27(30)34)20-8-10-21(11-9-20)28-23(32)14-7-19-5-12-22(13-6-19)31(35)36/h5-14,25H,4,15-17H2,1-3H3,(H,28,32)(H,29,34)/b14-7+.

What are the key properties of 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?

2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-methyl-6-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42756532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).