5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide

C28H31Cl2N7O3 — CID 70566333

IUPAC5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide
SMILESCOc1cc(C(=O)NCCCCN(C)C)ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O
InChIInChI=1S/C28H31Cl2N7O3/c1-36(2)13-5-4-11-33-28(39)17-9-10-21(22(15-17)40-3)34-26-24(25(31)38)27-32-12-14-37(27)23(35-26)16-18-19(29)7-6-8-20(18)30/h6-10,12,14-15,34H,4-5,11,13,16H2,1-3H3,(H2,31,38)(H,33,39)
InChIKeyRJUJPIPAHLHLBQ-UHFFFAOYSA-N
MW584.51 g/mol
LogP4.55
Rot. Bonds12

About 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide

5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 70566333) has the molecular formula C28H31Cl2N7O3 and a molecular weight of 584.51 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide
PubChem CID70566333
Molecular FormulaC28H31Cl2N7O3
Molecular Weight584.51 g/mol
Exact Mass583.19
IUPAC Name5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide
SMILESCOc1cc(C(=O)NCCCCN(C)C)ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O
InChIInChI=1S/C28H31Cl2N7O3/c1-36(2)13-5-4-11-33-28(39)17-9-10-21(22(15-17)40-3)34-26-24(25(31)38)27-32-12-14-37(27)23(35-26)16-18-19(29)7-6-8-20(18)30/h6-10,12,14-15,34H,4-5,11,13,16H2,1-3H3,(H2,31,38)(H,33,39)
InChIKeyRJUJPIPAHLHLBQ-UHFFFAOYSA-N
XLogP4.55
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide (CID 70566333) is 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide is COc1cc(C(=O)NCCCCN(C)C)ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2ccnc2c1C(N)=O.
What is the InChIKey of 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide?
The InChIKey is RJUJPIPAHLHLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N7O3/c1-36(2)13-5-4-11-33-28(39)17-9-10-21(22(15-17)40-3)34-26-24(25(31)38)27-32-12-14-37(27)23(35-26)16-18-19(29)7-6-8-20(18)30/h6-10,12,14-15,34H,4-5,11,13,16H2,1-3H3,(H2,31,38)(H,33,39).
What are the key properties of 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide?
5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide has a molecular weight of 584.51 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)methyl]-7-[4-[4-(dimethylamino)butylcarbamoyl]-2-methoxyanilino]imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 70566333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).