4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one

C13H21N3O2 — CID 114586501

IUPAC4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(OCC2(N)CCCCCC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-10-15-11(17)8-12(16-10)18-9-13(14)6-4-2-3-5-7-13/h8H,2-7,9,14H2,1H3,(H,15,16,17)
InChIKeyMKOKCNTWBNAROW-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.51
Rot. Bonds3

About 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one

4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one (PubChem CID 114586501) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one
PubChem CID114586501
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(OCC2(N)CCCCCC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-10-15-11(17)8-12(16-10)18-9-13(14)6-4-2-3-5-7-13/h8H,2-7,9,14H2,1H3,(H,15,16,17)
InChIKeyMKOKCNTWBNAROW-UHFFFAOYSA-N
XLogP1.51
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one (CID 114586501) is 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one is Cc1nc(OCC2(N)CCCCCC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is MKOKCNTWBNAROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-15-11(17)8-12(16-10)18-9-13(14)6-4-2-3-5-7-13/h8H,2-7,9,14H2,1H3,(H,15,16,17).
What are the key properties of 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one?
4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocycloheptyl)methoxy]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114586501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).