2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one

C12H20N4O2 — CID 63556236

IUPAC2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(N2CCCNCC2)[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-2-4-9-10(17)14-12(15-11(9)18)16-7-3-5-13-6-8-16/h13H,2-8H2,1H3,(H2,14,15,17,18)
InChIKeyJJABAQAEZFQNKU-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.23
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one

2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (PubChem CID 63556236) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
PubChem CID63556236
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(N2CCCNCC2)[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-2-4-9-10(17)14-12(15-11(9)18)16-7-3-5-13-6-8-16/h13H,2-8H2,1H3,(H2,14,15,17,18)
InChIKeyJJABAQAEZFQNKU-UHFFFAOYSA-N
XLogP0.23
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-butyl-2-(4-ethylpiperazin-1-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 1970072
2-(azepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 55216631
2-(azepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 55217406
2-(1,4-diazepan-1-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63553743
5-ethyl-4-hydroxy-2-piperazin-1-yl-1H-pyrimidin-6-one
CID 63555709
4-hydroxy-2-piperazin-1-yl-5-propyl-1H-pyrimidin-6-one
CID 63555710
2-(1,4-diazepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63556235
2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 63556237
2-(diethylamino)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63611438
4-hydroxy-2-(4-methylpiperazin-1-yl)-5-propyl-1H-pyrimidin-6-one
CID 63611948
2-(azepan-1-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63613454
2-(1,4-dimethyl-1,4-diazepan-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 81820982

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (CID 63556236) is 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one is CCCc1c(O)nc(N2CCCNCC2)[nH]c1=O.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The InChIKey is JJABAQAEZFQNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-2-4-9-10(17)14-12(15-11(9)18)16-7-3-5-13-6-8-16/h13H,2-8H2,1H3,(H2,14,15,17,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one has a molecular weight of 252.32 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63556236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).