methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate

C34H32ClN9O8 — CID 123241195

About methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate

methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (PubChem CID 123241195) has the molecular formula C34H32ClN9O8 and a molecular weight of 730.14 g/mol. Its IUPAC name is methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
• PubChem CID: 123241195
• Molecular Formula: C34H32ClN9O8
• Molecular Weight: 730.14 g/mol
• Exact Mass: 729.21
• IUPAC Name: methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate
• SMILES: COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.COC(=O)Cc1c(N(C)C)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12
• InChI: InChI=1S/C18H19N5O4.C16H13ClN4O4/c1-21(2)18-14(11-16(24)27-3)17-19-8-9-22(17)15(20-18)10-12-4-6-13(7-5-12)23(25)26;1-25-14(22)9-12-15(17)19-13(20-7-6-18-16(12)20)8-10-2-4-11(5-3-10)21(23)24/h4-9H,10-11H2,1-3H3;2-7H,8-9H2,1H3
• InChIKey: RUZCVSWDVLHFSU-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 202.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.14
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?

The IUPAC name of methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate (CID 123241195) is methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate.

What is the SMILES notation for methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?

The canonical SMILES for methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is COC(=O)Cc1c(Cl)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.COC(=O)Cc1c(N(C)C)nc(Cc2ccc([N+](=O)[O-])cc2)n2ccnc12.

What is the InChIKey of methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?

The InChIKey is RUZCVSWDVLHFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4.C16H13ClN4O4/c1-21(2)18-14(11-16(24)27-3)17-19-8-9-22(17)15(20-18)10-12-4-6-13(7-5-12)23(25)26;1-25-14(22)9-12-15(17)19-13(20-7-6-18-16(12)20)8-10-2-4-11(5-3-10)21(23)24/h4-9H,10-11H2,1-3H3;2-7H,8-9H2,1H3.

What are the key properties of methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate?

methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate has a molecular weight of 730.14 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-chloro-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate;methyl 2-[7-(dimethylamino)-5-[(4-nitrophenyl)methyl]imidazo[1,2-c]pyrimidin-8-yl]acetate is sourced from PubChem (CID 123241195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).