ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H31N5O6 — CID 45105921

About ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 45105921) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 45105921
• Molecular Formula: C26H31N5O6
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.23
• IUPAC Name: ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)c(OC)c1
• InChI: InChI=1S/C26H31N5O6/c1-6-36-25(33)23-16(2)28-26(34)29-24(23)18-9-12-20(21(13-18)35-5)37-15-22(32)30-27-14-17-7-10-19(11-8-17)31(3)4/h7-14,24H,6,15H2,1-5H3,(H,30,32)(H2,28,29,34)/b27-14+
• InChIKey: KDCXGDOBRSGIRW-MZJWZYIUSA-N
• XLogP: 2.48
• TPSA: 130.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 45105921) is ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)c(OC)c1.

What is the InChIKey of ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is KDCXGDOBRSGIRW-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-6-36-25(33)23-16(2)28-26(34)29-24(23)18-9-12-20(21(13-18)35-5)37-15-22(32)30-27-14-17-7-10-19(11-8-17)31(3)4/h7-14,24H,6,15H2,1-5H3,(H,30,32)(H2,28,29,34)/b27-14+.

What are the key properties of ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 45105921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).