1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

C17H17N5O3 — CID 90505651

IUPAC1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H17N5O3/c23-14-5-7-21(17(25)20-14)8-6-15(24)22-9-11(10-22)16-18-12-3-1-2-4-13(12)19-16/h1-5,7,11H,6,8-10H2,(H,18,19)(H,20,23,25)
InChIKeyHMHOXIPPVGSHSE-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.43
Rot. Bonds4

About 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 90505651) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID90505651
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H17N5O3/c23-14-5-7-21(17(25)20-14)8-6-15(24)22-9-11(10-22)16-18-12-3-1-2-4-13(12)19-16/h1-5,7,11H,6,8-10H2,(H,18,19)(H,20,23,25)
InChIKeyHMHOXIPPVGSHSE-UHFFFAOYSA-N
XLogP0.43
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 77097531
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 86286656
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 95869645
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
CID 90648113
1-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidine-2,5-dione
CID 46971035
1-[3-oxo-3-[(3R)-3-pyridazin-3-yloxypiperidin-1-yl]propyl]pyrimidine-2,4-dione
CID 100638229
1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70705203
1-[3-oxo-3-(3-pyridazin-3-yloxypyrrolidin-1-yl)propyl]pyrimidine-2,4-dione
CID 91627186
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 33117135
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]ethanone
CID 77097499
N-[2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 166217161
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-chlorophenyl)methanone
CID 90505704

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 90505651) is 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1CC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is HMHOXIPPVGSHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c23-14-5-7-21(17(25)20-14)8-6-15(24)22-9-11(10-22)16-18-12-3-1-2-4-13(12)19-16/h1-5,7,11H,6,8-10H2,(H,18,19)(H,20,23,25).
What are the key properties of 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 339.36 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 90505651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).