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

C26H28Cl2N6O4 — CID 58101154

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-[4-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCOCN1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1
InChIInChI=1S/C26H28Cl2N6O4/c1-38-16-32-10-8-31(9-11-32)12-13-33-20-4-2-3-5-21(20)34-25(37)23(35)22(30-26(33)34)24(36)29-15-17-6-7-18(27)19(28)14-17/h2-7,14,35H,8-13,15-16H2,1H3,(H,29,36)
InChIKeyAWGXGKSNAUAFHT-UHFFFAOYSA-N
MW559.45 g/mol
LogP2.81
Rot. Bonds8

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

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-[4-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101154) has the molecular formula C26H28Cl2N6O4 and a molecular weight of 559.45 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-[4-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-[4-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101154
Molecular FormulaC26H28Cl2N6O4
Molecular Weight559.45 g/mol
Exact Mass558.15
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-[4-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCOCN1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1
InChIInChI=1S/C26H28Cl2N6O4/c1-38-16-32-10-8-31(9-11-32)12-13-33-20-4-2-3-5-21(20)34-25(37)23(35)22(30-26(33)34)24(36)29-15-17-6-7-18(27)19(28)14-17/h2-7,14,35H,8-13,15-16H2,1H3,(H,29,36)
InChIKeyAWGXGKSNAUAFHT-UHFFFAOYSA-N
XLogP2.81
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 52.81
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-(methoxymethyl)piperazin-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-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101154) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-[4-(methoxymethyl)piperazin-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-(methoxymethyl)piperazin-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-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is COCN1CCN(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-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is AWGXGKSNAUAFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O4/c1-38-16-32-10-8-31(9-11-32)12-13-33-20-4-2-3-5-21(20)34-25(37)23(35)22(30-26(33)34)24(36)29-15-17-6-7-18(27)19(28)14-17/h2-7,14,35H,8-13,15-16H2,1H3,(H,29,36).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-[4-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-[4-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 559.45 g/mol, XLogP of 2.81, 8 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-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).