4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one

C14H24N4O3 — CID 136978213

IUPAC4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCOC2CCC(N)CC2)nc[nH]c1=O
InChIInChI=1S/C14H24N4O3/c1-20-12-13(17-9-18-14(12)19)16-7-2-8-21-11-5-3-10(15)4-6-11/h9-11H,2-8,15H2,1H3,(H2,16,17,18,19)
InChIKeyQHMUDRDVLHXCHS-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.87
Rot. Bonds7

About 4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one

4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136978213) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136978213
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCCOC2CCC(N)CC2)nc[nH]c1=O
InChIInChI=1S/C14H24N4O3/c1-20-12-13(17-9-18-14(12)19)16-7-2-8-21-11-5-3-10(15)4-6-11/h9-11H,2-8,15H2,1H3,(H2,16,17,18,19)
InChIKeyQHMUDRDVLHXCHS-UHFFFAOYSA-N
XLogP0.87
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.87
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-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136978213) is 4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCCCOC2CCC(N)CC2)nc[nH]c1=O.
What is the InChIKey of 4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is QHMUDRDVLHXCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-20-12-13(17-9-18-14(12)19)16-7-2-8-21-11-5-3-10(15)4-6-11/h9-11H,2-8,15H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 296.37 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminocyclohexyl)oxypropylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136978213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).