N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide

C24H26N6O3 — CID 66815566

IUPACN-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2n(CCN3CCNCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C24H26N6O3/c31-21-20(22(32)26-16-17-6-2-1-3-7-17)27-24-29(15-14-28-12-10-25-11-13-28)18-8-4-5-9-19(18)30(24)23(21)33/h1-9,25,31H,10-16H2,(H,26,32)
InChIKeyUNFRBOXAMOBUGF-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.19
Rot. Bonds6

About N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide

N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 66815566) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID66815566
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC NameN-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2n(CCN3CCNCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C24H26N6O3/c31-21-20(22(32)26-16-17-6-2-1-3-7-17)27-24-29(15-14-28-12-10-25-11-13-28)18-8-4-5-9-19(18)30(24)23(21)33/h1-9,25,31H,10-16H2,(H,26,32)
InChIKeyUNFRBOXAMOBUGF-UHFFFAOYSA-N
XLogP1.19
TPSA103.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-[3-[2-(benzylamino)-2-oxoethyl]-2-iminobenzimidazol-1-yl]acetamide
CID 53376045
N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-(N-methylanilino)pyrimidine-4-carboxamide
CID 135446356
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-10H-pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 54730367
N-[(4-fluorophenyl)methyl]-3-hydroxy-10-methyl-4-oxo-pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 54730368
2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]-N-(propan-2-yl)acetamide
CID 45031785
N-cyclopentyl-2-[2-(4-fluorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]acetamide
CID 53035348
10-(1-Phenylethyl)-2-piperazin-1-ylpyrimido[1,2-a]benzimidazol-4-one
CID 71652243
10-(2-Phenylethyl)-2-piperazin-1-ylpyrimido[1,2-a]benzimidazol-4-one
CID 71652244
10-Benzyl-2-piperazin-1-ylpyrimido[1,2-a]benzimidazol-4-one
CID 71654566
2-[2-(4-methylphenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]-N-(propan-2-yl)acetamide
CID 45031680
N-cyclopentyl-2-[2-(4-methylphenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]acetamide
CID 45031686
2-[4-Methyl-6-oxo-2-(4-phenylpiperazin-1-YL)-1,6-dihydropyrimidin-1-YL]-N-[(4-methylphenyl)methyl]acetamide
CID 91903943

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (CID 66815566) is N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is O=C(NCc1ccccc1)c1nc2n(CCN3CCNCC3)c3ccccc3n2c(=O)c1O.
What is the InChIKey of N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is UNFRBOXAMOBUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c31-21-20(22(32)26-16-17-6-2-1-3-7-17)27-24-29(15-14-28-12-10-25-11-13-28)18-8-4-5-9-19(18)30(24)23(21)33/h1-9,25,31H,10-16H2,(H,26,32).
What are the key properties of N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 66815566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).