5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one

C9H14ClN3O3 — CID 136975118

IUPAC5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCOCCOCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-15-4-5-16-3-2-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyULGQJDHMBXJOTH-UHFFFAOYSA-N
MW247.68 g/mol
LogP0.50
Rot. Bonds7

About 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one

5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136975118) has the molecular formula C9H14ClN3O3 and a molecular weight of 247.68 g/mol. Its IUPAC name is 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
PubChem CID136975118
Molecular FormulaC9H14ClN3O3
Molecular Weight247.68 g/mol
Exact Mass247.07
IUPAC Name5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
SMILESCOCCOCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O3/c1-15-4-5-16-3-2-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyULGQJDHMBXJOTH-UHFFFAOYSA-N
XLogP0.50
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one (CID 136975118) is 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one is COCCOCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is ULGQJDHMBXJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3/c1-15-4-5-16-3-2-11-8-7(10)9(14)13-6-12-8/h6H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 247.68 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).