2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one

C13H22N4O — CID 139830068

IUPAC2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CCCCN2CCCNCC2)[nH]1
InChIInChI=1S/C13H22N4O/c18-13-5-7-15-12(16-13)4-1-2-9-17-10-3-6-14-8-11-17/h5,7,14H,1-4,6,8-11H2,(H,15,16,18)
InChIKeyBBYFYFJOKDOUSF-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.39
Rot. Bonds5

About 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one

2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one (PubChem CID 139830068) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one
PubChem CID139830068
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CCCCN2CCCNCC2)[nH]1
InChIInChI=1S/C13H22N4O/c18-13-5-7-15-12(16-13)4-1-2-9-17-10-3-6-14-8-11-17/h5,7,14H,1-4,6,8-11H2,(H,15,16,18)
InChIKeyBBYFYFJOKDOUSF-UHFFFAOYSA-N
XLogP0.39
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-aminoazepan-2-yl)-1H-pyrimidin-6-one
CID 70489863
7,8,9,10-tetrahydro-6H-pyrimido[1,2-d][1,4]diazepin-4-one
CID 123675992
2-(1-piperazin-1-ylbutyl)-1H-pyrimidin-6-one
CID 63362943
2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidin-6-one
CID 81821327
2-(2-piperazin-1-ylethyl)-1H-pyrimidin-6-one
CID 82470560
2-(azepan-3-yl)-1H-pyrimidin-6-one
CID 84664923
2-(azepan-2-yl)-1H-pyrimidin-6-one
CID 84664924
2-(azepan-2-ylmethyl)-1H-pyrimidin-6-one
CID 84675426
2-(azepan-4-ylmethyl)-1H-pyrimidin-6-one
CID 84675429
2-(aminomethyl)-4-(azepan-1-yl)-1H-pyrimidin-6-one
CID 136314517
4-amino-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidin-6-one
CID 136326530
2-(1-aminoethyl)-4-(azepan-1-yl)-1H-pyrimidin-6-one
CID 136345069

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one (CID 139830068) is 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one is O=c1ccnc(CCCCN2CCCNCC2)[nH]1.
What is the InChIKey of 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one?
The InChIKey is BBYFYFJOKDOUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c18-13-5-7-15-12(16-13)4-1-2-9-17-10-3-6-14-8-11-17/h5,7,14H,1-4,6,8-11H2,(H,15,16,18).
What are the key properties of 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one?
2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one has a molecular weight of 250.35 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-diazepan-1-yl)butyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139830068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).