4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one

C13H21N3O2 — CID 136960386

IUPAC4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(N)cc(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H21N3O2/c1-2-18-13(7-5-3-4-6-8-13)12-15-10(14)9-11(17)16-12/h9H,2-8H2,1H3,(H3,14,15,16,17)
InChIKeyCTYJKZVLBIDRMX-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.94
Rot. Bonds3

About 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one

4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one (PubChem CID 136960386) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
PubChem CID136960386
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2nc(N)cc(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H21N3O2/c1-2-18-13(7-5-3-4-6-8-13)12-15-10(14)9-11(17)16-12/h9H,2-8H2,1H3,(H3,14,15,16,17)
InChIKeyCTYJKZVLBIDRMX-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
CID 136963824
2-(1-ethoxycycloheptyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963832
2-(1-ethoxy-3-methylcyclohexyl)-4-hydroxy-1H-pyrimidin-6-one
CID 113559530
2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 113559531
5-bromo-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559574
4-[(1-aminocycloheptyl)methoxy]-2-ethyl-1H-pyrimidin-6-one
CID 114586496
4-[(1-aminocycloheptyl)methoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 114586498
2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744915
2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744924
2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 116744925
4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116745095
4-hydroxy-2-(1-methoxycyclohexyl)-1H-pyrimidin-6-one
CID 116745096

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one (CID 136960386) is 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one is CCOC1(c2nc(N)cc(=O)[nH]2)CCCCCC1.
What is the InChIKey of 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
The InChIKey is CTYJKZVLBIDRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-18-13(7-5-3-4-6-8-13)12-15-10(14)9-11(17)16-12/h9H,2-8H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136960386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).