4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole

C27H22N8 — CID 162653728

IUPAC4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2ccnc2)c1C1=CC(c2cc[nH]c2)=NC2Nc3ccccc3N12
InChIInChI=1S/C27H22N8/c1-18-25(26(33-14-13-29-17-33)35(32-18)20-7-3-2-4-8-20)24-15-22(19-11-12-28-16-19)31-27-30-21-9-5-6-10-23(21)34(24)27/h2-17,27-28,30H,1H3
InChIKeyHJGBYQFUYXWVLH-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.75
Rot. Bonds4

About 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole

4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 162653728) has the molecular formula C27H22N8 and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole
PubChem CID162653728
Molecular FormulaC27H22N8
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole
SMILESCc1nn(-c2ccccc2)c(-n2ccnc2)c1C1=CC(c2cc[nH]c2)=NC2Nc3ccccc3N12
InChIInChI=1S/C27H22N8/c1-18-25(26(33-14-13-29-17-33)35(32-18)20-7-3-2-4-8-20)24-15-22(19-11-12-28-16-19)31-27-30-21-9-5-6-10-23(21)34(24)27/h2-17,27-28,30H,1H3
InChIKeyHJGBYQFUYXWVLH-UHFFFAOYSA-N
XLogP4.75
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole (CID 162653728) is 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole is Cc1nn(-c2ccccc2)c(-n2ccnc2)c1C1=CC(c2cc[nH]c2)=NC2Nc3ccccc3N12.
What is the InChIKey of 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is HJGBYQFUYXWVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8/c1-18-25(26(33-14-13-29-17-33)35(32-18)20-7-3-2-4-8-20)24-15-22(19-11-12-28-16-19)31-27-30-21-9-5-6-10-23(21)34(24)27/h2-17,27-28,30H,1H3.
What are the key properties of 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole?
4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 458.53 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(1H-pyrrol-3-yl)-10,10a-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 162653728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).