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

C13H14ClN3O2 — CID 114585959

IUPAC4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one
SMILESCc1cc(CN)cc(C)c1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H14ClN3O2/c1-7-3-9(5-15)4-8(2)11(7)19-13-10(14)12(18)16-6-17-13/h3-4,6H,5,15H2,1-2H3,(H,16,17,18)
InChIKeyWSDQROCIVWRDAM-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.29
Rot. Bonds3

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

4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one (PubChem CID 114585959) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one
PubChem CID114585959
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one
SMILESCc1cc(CN)cc(C)c1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H14ClN3O2/c1-7-3-9(5-15)4-8(2)11(7)19-13-10(14)12(18)16-6-17-13/h3-4,6H,5,15H2,1-2H3,(H,16,17,18)
InChIKeyWSDQROCIVWRDAM-UHFFFAOYSA-N
XLogP2.29
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one (CID 114585959) is 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one is Cc1cc(CN)cc(C)c1Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is WSDQROCIVWRDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-7-3-9(5-15)4-8(2)11(7)19-13-10(14)12(18)16-6-17-13/h3-4,6H,5,15H2,1-2H3,(H,16,17,18).
What are the key properties of 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one?
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 279.73 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114585959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).