2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

C20H24N6O — CID 135966354

IUPAC2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCCC(c3nc4ccccc4[nH]3)C2)nc2c1CCNCC2
InChIInChI=1S/C20H24N6O/c27-19-14-7-9-21-10-8-15(14)24-20(25-19)26-11-3-4-13(12-26)18-22-16-5-1-2-6-17(16)23-18/h1-2,5-6,13,21H,3-4,7-12H2,(H,22,23)(H,24,25,27)
InChIKeyBCHUJQXRZMUDTG-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.72
Rot. Bonds2

About 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (PubChem CID 135966354) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
PubChem CID135966354
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCCC(c3nc4ccccc4[nH]3)C2)nc2c1CCNCC2
InChIInChI=1S/C20H24N6O/c27-19-14-7-9-21-10-8-15(14)24-20(25-19)26-11-3-4-13(12-26)18-22-16-5-1-2-6-17(16)23-18/h1-2,5-6,13,21H,3-4,7-12H2,(H,22,23)(H,24,25,27)
InChIKeyBCHUJQXRZMUDTG-UHFFFAOYSA-N
XLogP1.72
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]-1H-benzimidazole
CID 70759993
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5-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenyl-1,2,4-oxadiazole
CID 70711680
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
2-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-1H-benzimidazole
CID 55503138
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51931655
3-(1H-benzimidazol-2-yl)cyclohexan-1-one
CID 142693354
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (CID 135966354) is 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCCC(c3nc4ccccc4[nH]3)C2)nc2c1CCNCC2.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is BCHUJQXRZMUDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c27-19-14-7-9-21-10-8-15(14)24-20(25-19)26-11-3-4-13(12-26)18-22-16-5-1-2-6-17(16)23-18/h1-2,5-6,13,21H,3-4,7-12H2,(H,22,23)(H,24,25,27).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 364.45 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 135966354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).