3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one

C21H26N4O2 — CID 10172468

IUPAC3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one
SMILESCCC(c1nc2occc2c(=O)n1Cc1ccccc1)N1CCCNCC1
InChIInChI=1S/C21H26N4O2/c1-2-18(24-12-6-10-22-11-13-24)19-23-20-17(9-14-27-20)21(26)25(19)15-16-7-4-3-5-8-16/h3-5,7-9,14,18,22H,2,6,10-13,15H2,1H3
InChIKeyWGRWPEUXJBXHNV-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.78
Rot. Bonds5

About 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one

3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one (PubChem CID 10172468) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one
PubChem CID10172468
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one
SMILESCCC(c1nc2occc2c(=O)n1Cc1ccccc1)N1CCCNCC1
InChIInChI=1S/C21H26N4O2/c1-2-18(24-12-6-10-22-11-13-24)19-23-20-17(9-14-27-20)21(26)25(19)15-16-7-4-3-5-8-16/h3-5,7-9,14,18,22H,2,6,10-13,15H2,1H3
InChIKeyWGRWPEUXJBXHNV-UHFFFAOYSA-N
XLogP2.78
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-2-[1-(2,7-diazaspiro[4.4]nonan-2-yl)propyl]furo[2,3-d]pyrimidin-4-one
CID 10126595
3-benzyl-2-[1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propyl]furo[2,3-d]pyrimidin-4-one
CID 10288591
6-benzyl-2-chloro-5-(1-piperazin-1-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 10194350
3-ethyl-2-(1-piperazin-1-ylpropyl)quinazolin-4-one
CID 3400950
2-[(1R)-1-piperazin-1-ylpropyl]-3-propylquinazolin-4-one
CID 769728
3-benzyl-6-fluoro-2-[1-(4-methylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidin-4-one
CID 10237664
3-benzyl-2-[1-[(4-fluorophenyl)methyl-[2-(methylamino)ethyl]amino]propyl]furo[2,3-d]pyrimidin-4-one
CID 10238423
3-benzyl-2-[1-[3-[(dimethylamino)methyl]piperidin-1-yl]propyl]quinazolin-4-one
CID 22058093
3-benzyl-2-[1-[4-(cyclohexanecarbonyl)piperazin-1-yl]propyl]quinazolin-4-one
CID 42714908
5-benzyl-3-fluoro-6-[1-(4-methylpiperazin-1-yl)propyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 10150545
N-[1-(3-benzyl-4-oxofuro[2,3-d]pyrimidin-2-yl)propyl]-4-bromo-N-[2-(dimethylamino)ethyl]benzamide
CID 10239605
2-[4-[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)propyl]piperazin-1-yl]acetic acid
CID 10216586

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one (CID 10172468) is 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one is CCC(c1nc2occc2c(=O)n1Cc1ccccc1)N1CCCNCC1.
What is the InChIKey of 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one?
The InChIKey is WGRWPEUXJBXHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-18(24-12-6-10-22-11-13-24)19-23-20-17(9-14-27-20)21(26)25(19)15-16-7-4-3-5-8-16/h3-5,7-9,14,18,22H,2,6,10-13,15H2,1H3.
What are the key properties of 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one?
3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one has a molecular weight of 366.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[1-(1,4-diazepan-1-yl)propyl]furo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10172468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).