5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one

C11H10ClN3O2 — CID 114580990

IUPAC5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one
SMILESCNc1ccc(Oc2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c1-13-7-2-4-8(5-3-7)17-11-9(12)10(16)14-6-15-11/h2-6,13H,1H3,(H,14,15,16)
InChIKeyYIXDSAQZIKKGJK-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.26
Rot. Bonds3

About 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one

5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one (PubChem CID 114580990) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one
PubChem CID114580990
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one
SMILESCNc1ccc(Oc2nc[nH]c(=O)c2Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c1-13-7-2-4-8(5-3-7)17-11-9(12)10(16)14-6-15-11/h2-6,13H,1H3,(H,14,15,16)
InChIKeyYIXDSAQZIKKGJK-UHFFFAOYSA-N
XLogP2.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one (CID 114580990) is 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one is CNc1ccc(Oc2nc[nH]c(=O)c2Cl)cc1.
What is the InChIKey of 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one?
The InChIKey is YIXDSAQZIKKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-13-7-2-4-8(5-3-7)17-11-9(12)10(16)14-6-15-11/h2-6,13H,1H3,(H,14,15,16).
What are the key properties of 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one?
5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one has a molecular weight of 251.67 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114580990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).