4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one

C12H12ClN3O2 — CID 107657400

IUPAC4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one
SMILESCc1ccc(CN)cc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H12ClN3O2/c1-7-2-3-8(5-14)4-9(7)18-12-10(13)11(17)15-6-16-12/h2-4,6H,5,14H2,1H3,(H,15,16,17)
InChIKeyHTKAWQXNPSILPF-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.98
Rot. Bonds3

About 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one

4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one (PubChem CID 107657400) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one
PubChem CID107657400
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one
SMILESCc1ccc(CN)cc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H12ClN3O2/c1-7-2-3-8(5-14)4-9(7)18-12-10(13)11(17)15-6-16-12/h2-4,6H,5,14H2,1H3,(H,15,16,17)
InChIKeyHTKAWQXNPSILPF-UHFFFAOYSA-N
XLogP1.98
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585927
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585959
5-chloro-4-(4-chloro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 114676044
4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one
CID 114585951
5-chloro-4-(4-fluoro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 114676539
5-chloro-4-(2-chloro-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676397
5-chloro-4-(3-fluoro-4-methylphenoxy)-1H-pyrimidin-6-one
CID 107170148
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
CID 114585934
[3-(3,6-dimethylpyrazin-2-yl)oxy-4-methylphenyl]methanamine
CID 107657466
4-[4-(aminomethyl)-2-fluorophenoxy]-5-methoxy-1H-pyrimidin-6-one
CID 107667208
5-amino-4-[4-(aminomethyl)-2,6-dimethylphenoxy]-1H-pyrimidin-6-one
CID 114585960
4-(4-bromo-2-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676189

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one (CID 107657400) is 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one is Cc1ccc(CN)cc1Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is HTKAWQXNPSILPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-7-2-3-8(5-14)4-9(7)18-12-10(13)11(17)15-6-16-12/h2-4,6H,5,14H2,1H3,(H,15,16,17).
What are the key properties of 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one?
4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 265.70 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 107657400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).