N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

C24H23ClFN5O4 — CID 58101169

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1nc2n(CCN3CCOCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C24H23ClFN5O4/c25-16-13-15(5-6-17(16)26)14-27-22(33)20-21(32)23(34)31-19-4-2-1-3-18(19)30(24(31)28-20)8-7-29-9-11-35-12-10-29/h1-6,13,32H,7-12,14H2,(H,27,33)
InChIKeyUIOBLCLHXCWFBP-UHFFFAOYSA-N
MW499.93 g/mol
LogP2.41
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101169) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101169
Molecular FormulaC24H23ClFN5O4
Molecular Weight499.93 g/mol
Exact Mass499.14
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1nc2n(CCN3CCOCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C24H23ClFN5O4/c25-16-13-15(5-6-17(16)26)14-27-22(33)20-21(32)23(34)31-19-4-2-1-3-18(19)30(24(31)28-20)8-7-29-9-11-35-12-10-29/h1-6,13,32H,7-12,14H2,(H,27,33)
InChIKeyUIOBLCLHXCWFBP-UHFFFAOYSA-N
XLogP2.41
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101169) is N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1nc2n(CCN3CCOCC3)c3ccccc3n2c(=O)c1O.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is UIOBLCLHXCWFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c25-16-13-15(5-6-17(16)26)14-27-22(33)20-21(32)23(34)31-19-4-2-1-3-18(19)30(24(31)28-20)8-7-29-9-11-35-12-10-29/h1-6,13,32H,7-12,14H2,(H,27,33).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 499.93 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).