4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one

C12H12BrN3O3 — CID 114585934

IUPAC4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
SMILESCOc1cc(CN)ccc1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H12BrN3O3/c1-18-9-4-7(5-14)2-3-8(9)19-12-10(13)11(17)15-6-16-12/h2-4,6H,5,14H2,1H3,(H,15,16,17)
InChIKeyMTUFLCCENNXULX-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.79
Rot. Bonds4

About 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one

4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one (PubChem CID 114585934) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
PubChem CID114585934
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
SMILESCOc1cc(CN)ccc1Oc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H12BrN3O3/c1-18-9-4-7(5-14)2-3-8(9)19-12-10(13)11(17)15-6-16-12/h2-4,6H,5,14H2,1H3,(H,15,16,17)
InChIKeyMTUFLCCENNXULX-UHFFFAOYSA-N
XLogP1.79
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585927
4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585615
4-[4-(aminomethyl)-2-fluorophenoxy]-5-methoxy-1H-pyrimidin-6-one
CID 107667208
4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one
CID 114585951
4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 107657400
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
[4-(3-fluoropropoxy)-3-methoxyphenyl]methanamine
CID 81106628
3-[4-(aminomethyl)-2-methoxyphenoxy]-1-cyclopropylpyrazin-2-one
CID 62929043
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585664
5-bromo-4-[(3-methoxyphenyl)methoxy]-1H-pyrimidin-6-one
CID 114675867
4-[4-(hydroxymethyl)-2-methoxyphenoxy]-1H-pyrimidin-6-one
CID 107743816
[3-methoxy-4-(3-phenylpropoxy)phenyl]methanamine
CID 7139503

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one (CID 114585934) is 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one is COc1cc(CN)ccc1Oc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is MTUFLCCENNXULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-18-9-4-7(5-14)2-3-8(9)19-12-10(13)11(17)15-6-16-12/h2-4,6H,5,14H2,1H3,(H,15,16,17).
What are the key properties of 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one?
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 326.15 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 114585934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).