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

C25H26Cl2N6O5S — CID 58101106

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCS(=O)(=O)N1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1
InChIInChI=1S/C25H26Cl2N6O5S/c1-39(37,38)31-11-8-30(9-12-31)10-13-32-19-4-2-3-5-20(19)33-24(36)22(34)21(29-25(32)33)23(35)28-15-16-6-7-17(26)18(27)14-16/h2-7,14,34H,8-13,15H2,1H3,(H,28,35)
InChIKeyZMRLKFHEOFJBBS-UHFFFAOYSA-N
MW593.49 g/mol
LogP2.17
Rot. Bonds7

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

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101106) has the molecular formula C25H26Cl2N6O5S and a molecular weight of 593.49 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101106
Molecular FormulaC25H26Cl2N6O5S
Molecular Weight593.49 g/mol
Exact Mass592.11
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCS(=O)(=O)N1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1
InChIInChI=1S/C25H26Cl2N6O5S/c1-39(37,38)31-11-8-30(9-12-31)10-13-32-19-4-2-3-5-20(19)33-24(36)22(34)21(29-25(32)33)23(35)28-15-16-6-7-17(26)18(27)14-16/h2-7,14,34H,8-13,15H2,1H3,(H,28,35)
InChIKeyZMRLKFHEOFJBBS-UHFFFAOYSA-N
XLogP2.17
TPSA129.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101106) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is CS(=O)(=O)N1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is ZMRLKFHEOFJBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O5S/c1-39(37,38)31-11-8-30(9-12-31)10-13-32-19-4-2-3-5-20(19)33-24(36)22(34)21(29-25(32)33)23(35)28-15-16-6-7-17(26)18(27)14-16/h2-7,14,34H,8-13,15H2,1H3,(H,28,35).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 593.49 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).