4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one

C16H21N3O2 — CID 114585964

IUPAC4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1cc(CN)cc(C)c1Oc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C16H21N3O2/c1-9(2)16-18-13(20)7-14(19-16)21-15-10(3)5-12(8-17)6-11(15)4/h5-7,9H,8,17H2,1-4H3,(H,18,19,20)
InChIKeyWKQYQFHPBKZPLO-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.76
Rot. Bonds4

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

4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 114585964) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID114585964
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1cc(CN)cc(C)c1Oc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C16H21N3O2/c1-9(2)16-18-13(20)7-14(19-16)21-15-10(3)5-12(8-17)6-11(15)4/h5-7,9H,8,17H2,1-4H3,(H,18,19,20)
InChIKeyWKQYQFHPBKZPLO-UHFFFAOYSA-N
XLogP2.76
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(aminomethyl)phenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 114585914
4-[3-(aminomethyl)-5-methoxyphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one
CID 103568180
4-(2-amino-6-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578866
4-(4-methoxyphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103241209
[3,5-dimethyl-4-(6-propan-2-ylpyrimidin-4-yl)oxyphenyl]methanamine
CID 65471579
4-(4-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114574312
4-(2-amino-4,5-dichlorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 107501039
2-[4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)oxy]phenyl]acetic acid
CID 114585630
4-(3-amino-5-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103589203
4-(4-amino-2-fluorophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578645
4-(5-amino-2-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103011768
4-methyl-2-propan-2-yl-(2,4,5,6-13C4)1H-pyrimidin-6-one
CID 175903663

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one (CID 114585964) is 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one is Cc1cc(CN)cc(C)c1Oc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is WKQYQFHPBKZPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9(2)16-18-13(20)7-14(19-16)21-15-10(3)5-12(8-17)6-11(15)4/h5-7,9H,8,17H2,1-4H3,(H,18,19,20).
What are the key properties of 4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 287.36 g/mol, XLogP of 2.76, 4 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]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 114585964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).