2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one

C11H17N3O2 — CID 136957833

IUPAC2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCCOC(C)C2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O2/c1-8-7-14(4-3-5-16-8)10-6-11(15)13-9(2)12-10/h6,8H,3-5,7H2,1-2H3,(H,12,13,15)
InChIKeyDKHIFOSLNIINTA-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.69
Rot. Bonds1

About 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one

2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136957833) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136957833
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCCOC(C)C2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O2/c1-8-7-14(4-3-5-16-8)10-6-11(15)13-9(2)12-10/h6,8H,3-5,7H2,1-2H3,(H,12,13,15)
InChIKeyDKHIFOSLNIINTA-UHFFFAOYSA-N
XLogP0.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 136842971
2-cyclopropyl-4-(2-methylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 137008986
2-methyl-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 135592113
(3R)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136914110
2-methyl-4-[2-(methylaminomethyl)morpholin-4-yl]-1H-pyrimidin-6-one
CID 136978852
2-methyl-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 136977973
4-(3-amino-4-methylpyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136677207
4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958918
4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136957825
2-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136957819
4-(3-ethylpyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136958092
[2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-4-pyridinyl]methanamine
CID 113379380

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one (CID 136957833) is 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one is Cc1nc(N2CCCOC(C)C2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is DKHIFOSLNIINTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8-7-14(4-3-5-16-8)10-6-11(15)13-9(2)12-10/h6,8H,3-5,7H2,1-2H3,(H,12,13,15).
What are the key properties of 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one?
2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 223.28 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).