5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one

C11H16ClN3O2 — CID 136989925

IUPAC5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCCN(CC1CCCO1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O2/c1-2-15(6-8-4-3-5-17-8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyPWXSDVWBJBDWEH-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.43
Rot. Bonds4

About 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136989925) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136989925
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCCN(CC1CCCO1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O2/c1-2-15(6-8-4-3-5-17-8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyPWXSDVWBJBDWEH-UHFFFAOYSA-N
XLogP1.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136989925) is 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one is CCN(CC1CCCO1)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is PWXSDVWBJBDWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-2-15(6-8-4-3-5-17-8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 257.72 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[ethyl(oxolan-2-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136989925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).