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

C12H20N4O2 — CID 63556237

IUPAC2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(N2CCCNCC2)[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-8(2)9-10(17)14-12(15-11(9)18)16-6-3-4-13-5-7-16/h8,13H,3-7H2,1-2H3,(H2,14,15,17,18)
InChIKeyVCXVVMDKKOKDTN-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.40
Rot. Bonds2

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

2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 63556237) 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-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID63556237
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(N2CCCNCC2)[nH]c1=O
InChIInChI=1S/C12H20N4O2/c1-8(2)9-10(17)14-12(15-11(9)18)16-6-3-4-13-5-7-16/h8,13H,3-7H2,1-2H3,(H2,14,15,17,18)
InChIKeyVCXVVMDKKOKDTN-UHFFFAOYSA-N
XLogP0.40
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

4-hydroxy-2-(2-piperazin-1-ylpropan-2-yl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 63555545
2-(1,4-diazepan-1-yl)-4-propan-2-yl-1H-benzimidazole
CID 84637470
2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93204069
2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82057606
4-hydroxy-6-oxo-2-piperidin-1-yl-1H-pyrimidine-5-carbaldehyde
CID 135636164
5-cyclopentyl-4-hydroxy-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 112569358
4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 68849980
4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 5058791
4-hydroxy-5-(2-hydroxypropyl)-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 168923664
4,5,7-tribromo-2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
CID 123678179
8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136954061
4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one
CID 114430958

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one (CID 63556237) is 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(O)nc(N2CCCNCC2)[nH]c1=O.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is VCXVVMDKKOKDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(2)9-10(17)14-12(15-11(9)18)16-6-3-4-13-5-7-16/h8,13H,3-7H2,1-2H3,(H2,14,15,17,18).
What are the key properties of 2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one?
2-(1,4-diazepan-1-yl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 252.32 g/mol, XLogP of 0.40, 2 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 63556237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).