4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one

C13H22N4O3 — CID 136978203

IUPAC4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCOC2CCC(N)CC2)nc[nH]c1=O
InChIInChI=1S/C13H22N4O3/c1-19-11-12(16-8-17-13(11)18)15-6-7-20-10-4-2-9(14)3-5-10/h8-10H,2-7,14H2,1H3,(H2,15,16,17,18)
InChIKeyLJZYAOOKIIDKNH-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.48
Rot. Bonds6

About 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one

4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136978203) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136978203
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCOC2CCC(N)CC2)nc[nH]c1=O
InChIInChI=1S/C13H22N4O3/c1-19-11-12(16-8-17-13(11)18)15-6-7-20-10-4-2-9(14)3-5-10/h8-10H,2-7,14H2,1H3,(H2,15,16,17,18)
InChIKeyLJZYAOOKIIDKNH-UHFFFAOYSA-N
XLogP0.48
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136978203) is 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCCOC2CCC(N)CC2)nc[nH]c1=O.
What is the InChIKey of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is LJZYAOOKIIDKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-19-11-12(16-8-17-13(11)18)15-6-7-20-10-4-2-9(14)3-5-10/h8-10H,2-7,14H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 282.34 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminocyclohexyl)oxyethylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136978203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).