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

C8H13ClN4O2 — CID 137008352

IUPAC4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCOCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H13ClN4O2/c9-6-7(12-5-13-8(6)14)11-2-4-15-3-1-10/h5H,1-4,10H2,(H2,11,12,13,14)
InChIKeyVYGJXWUAKSMGJO-UHFFFAOYSA-N
MW232.67 g/mol
LogP-0.19
Rot. Bonds6

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

4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 137008352) has the molecular formula C8H13ClN4O2 and a molecular weight of 232.67 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one
PubChem CID137008352
Molecular FormulaC8H13ClN4O2
Molecular Weight232.67 g/mol
Exact Mass232.07
IUPAC Name4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCOCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H13ClN4O2/c9-6-7(12-5-13-8(6)14)11-2-4-15-3-1-10/h5H,1-4,10H2,(H2,11,12,13,14)
InChIKeyVYGJXWUAKSMGJO-UHFFFAOYSA-N
XLogP-0.19
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
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 4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one (CID 137008352) is 4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one is NCCOCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is VYGJXWUAKSMGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O2/c9-6-7(12-5-13-8(6)14)11-2-4-15-3-1-10/h5H,1-4,10H2,(H2,11,12,13,14).
What are the key properties of 4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one?
4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 232.67 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)ethylamino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 137008352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).