4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide

C27H27N7O3S — CID 123964273

About 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide

4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 123964273) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide
• PubChem CID: 123964273
• Molecular Formula: C27H27N7O3S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.19
• IUPAC Name: 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide
• SMILES: CN(Cc1ccccc1)c1cc(C=C2SC(=O)NC2=O)nc(N2CCN(C(=O)Nc3ccccc3)CC2)n1
• InChI: InChI=1S/C27H27N7O3S/c1-32(18-19-8-4-2-5-9-19)23-17-21(16-22-24(35)31-27(37)38-22)28-25(30-23)33-12-14-34(15-13-33)26(36)29-20-10-6-3-7-11-20/h2-11,16-17H,12-15,18H2,1H3,(H,29,36)(H,31,35,37)
• InChIKey: GOQBLZQEYDBYME-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide?

The IUPAC name of 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide (CID 123964273) is 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide?

The canonical SMILES for 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide is CN(Cc1ccccc1)c1cc(C=C2SC(=O)NC2=O)nc(N2CCN(C(=O)Nc3ccccc3)CC2)n1.

What is the InChIKey of 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide?

The InChIKey is GOQBLZQEYDBYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S/c1-32(18-19-8-4-2-5-9-19)23-17-21(16-22-24(35)31-27(37)38-22)28-25(30-23)33-12-14-34(15-13-33)26(36)29-20-10-6-3-7-11-20/h2-11,16-17H,12-15,18H2,1H3,(H,29,36)(H,31,35,37).

What are the key properties of 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide?

4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[benzyl(methyl)amino]-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 123964273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).