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

C11H16ClN3O2 — CID 136754600

IUPAC5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC2CCCCO2)c1Cl
InChIInChI=1S/C11H16ClN3O2/c12-9-10(14-7-15-11(9)16)13-5-4-8-3-1-2-6-17-8/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyCRKITLHBQAXJCX-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.79
Rot. Bonds4

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

5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136754600) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136754600
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC2CCCCO2)c1Cl
InChIInChI=1S/C11H16ClN3O2/c12-9-10(14-7-15-11(9)16)13-5-4-8-3-1-2-6-17-8/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyCRKITLHBQAXJCX-UHFFFAOYSA-N
XLogP1.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one (CID 136754600) is 5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCC2CCCCO2)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is CRKITLHBQAXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c12-9-10(14-7-15-11(9)16)13-5-4-8-3-1-2-6-17-8/h7-8H,1-6H2,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 257.72 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136754600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).