N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C31H29ClIN10O4S- — CID 168902066

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902066) has the molecular formula C31H29ClIN10O4S- and a molecular weight of 800.06 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 168902066
• Molecular Formula: C31H29ClIN10O4S-
• Molecular Weight: 800.06 g/mol
• Exact Mass: 799.08
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN([I-]C(=O)Nc3cccc(-n4ccc(=O)[nH]c4=O)c3)CC2)n1
• InChI: InChI=1S/C31H29ClIN10O4S/c1-18-5-3-8-22(32)27(18)40-28(45)23-17-34-30(48-23)38-24-16-25(36-19(2)35-24)41-11-13-42(14-12-41)33-29(46)37-20-6-4-7-21(15-20)43-10-9-26(44)39-31(43)47/h3-10,15-17H,11-14H2,1-2H3,(H,37,46)(H,40,45)(H,39,44,47)(H,34,35,36,38)/q-1
• InChIKey: QLFBNNPATJDLMT-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 170.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.06
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902066) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN([I-]C(=O)Nc3cccc(-n4ccc(=O)[nH]c4=O)c3)CC2)n1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is QLFBNNPATJDLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClIN10O4S/c1-18-5-3-8-22(32)27(18)40-28(45)23-17-34-30(48-23)38-24-16-25(36-19(2)35-24)41-11-13-42(14-12-41)33-29(46)37-20-6-4-7-21(15-20)43-10-9-26(44)39-31(43)47/h3-10,15-17H,11-14H2,1-2H3,(H,37,46)(H,40,45)(H,39,44,47)(H,34,35,36,38)/q-1.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 800.06 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).