N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

C21H18Cl2N4O4 — CID 58101175

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCOCCn1c2ccccc2n2c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C21H18Cl2N4O4/c1-31-9-8-26-15-4-2-3-5-16(15)27-20(30)18(28)17(25-21(26)27)19(29)24-11-12-6-7-13(22)14(23)10-12/h2-7,10,28H,8-9,11H2,1H3,(H,24,29)
InChIKeyWYKCXVFEIVZJEA-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.24
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101175) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101175
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCOCCn1c2ccccc2n2c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc12
InChIInChI=1S/C21H18Cl2N4O4/c1-31-9-8-26-15-4-2-3-5-16(15)27-20(30)18(28)17(25-21(26)27)19(29)24-11-12-6-7-13(22)14(23)10-12/h2-7,10,28H,8-9,11H2,1H3,(H,24,29)
InChIKeyWYKCXVFEIVZJEA-UHFFFAOYSA-N
XLogP3.24
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101175) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is COCCn1c2ccccc2n2c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is WYKCXVFEIVZJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-31-9-8-26-15-4-2-3-5-16(15)27-20(30)18(28)17(25-21(26)27)19(29)24-11-12-6-7-13(22)14(23)10-12/h2-7,10,28H,8-9,11H2,1H3,(H,24,29).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 461.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-methoxyethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).