ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C28H26ClN5O9 — CID 124553122

About ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 124553122) has the molecular formula C28H26ClN5O9 and a molecular weight of 612.00 g/mol. Its IUPAC name is ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 124553122
• Molecular Formula: C28H26ClN5O9
• Molecular Weight: 612.00 g/mol
• Exact Mass: 611.14
• IUPAC Name: ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]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)N[C@H]1c1ccc(OCC(=O)N/N=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c(OC)c1
• InChI: InChI=1S/C28H26ClN5O9/c1-4-41-27(36)25-15(2)31-28(37)32-26(25)17-6-9-22(23(12-17)40-3)42-14-24(35)33-30-13-18-7-10-21(43-18)16-5-8-19(29)20(11-16)34(38)39/h5-13,26H,4,14H2,1-3H3,(H,33,35)(H2,31,32,37)/b30-13-/t26-/m0/s1
• InChIKey: BHSVCTHPAQHCBG-NPELBABXSA-N
• XLogP: 4.24
• TPSA: 183.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.00
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 124553122) is ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]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)N[C@H]1c1ccc(OCC(=O)N/N=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c(OC)c1.

What is the InChIKey of ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is BHSVCTHPAQHCBG-NPELBABXSA-N. The full InChI is InChI=1S/C28H26ClN5O9/c1-4-41-27(36)25-15(2)31-28(37)32-26(25)17-6-9-22(23(12-17)40-3)42-14-24(35)33-30-13-18-7-10-21(43-18)16-5-8-19(29)20(11-16)34(38)39/h5-13,26H,4,14H2,1-3H3,(H,33,35)(H2,31,32,37)/b30-13-/t26-/m0/s1.

What are the key properties of ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 612.00 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[4-[2-[(2Z)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 124553122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).