4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one

C13H21N3O3 — CID 114586499

IUPAC4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OCC2(N)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C13H21N3O3/c1-18-10-11(17)15-9-16-12(10)19-8-13(14)6-4-2-3-5-7-13/h9H,2-8,14H2,1H3,(H,15,16,17)
InChIKeyLLFQBPONPQTXSJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.21
Rot. Bonds4

About 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one

4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 114586499) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one
PubChem CID114586499
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OCC2(N)CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C13H21N3O3/c1-18-10-11(17)15-9-16-12(10)19-8-13(14)6-4-2-3-5-7-13/h9H,2-8,14H2,1H3,(H,15,16,17)
InChIKeyLLFQBPONPQTXSJ-UHFFFAOYSA-N
XLogP1.21
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one (CID 114586499) is 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one is COc1c(OCC2(N)CCCCCC2)nc[nH]c1=O.
What is the InChIKey of 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is LLFQBPONPQTXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-18-10-11(17)15-9-16-12(10)19-8-13(14)6-4-2-3-5-7-13/h9H,2-8,14H2,1H3,(H,15,16,17).
What are the key properties of 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one?
4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 267.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocycloheptyl)methoxy]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114586499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).