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

C18H16BrN3O2 — CID 142947521

IUPAC2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
SMILESNCc1ccc(-c2nc(OCc3ccccc3)c(Br)c(=O)[nH]2)cc1
InChIInChI=1S/C18H16BrN3O2/c19-15-17(23)21-16(14-8-6-12(10-20)7-9-14)22-18(15)24-11-13-4-2-1-3-5-13/h1-9H,10-11,20H2,(H,21,22,23)
InChIKeyJYQZDLFOVHNXRW-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.24
Rot. Bonds5

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

2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one (PubChem CID 142947521) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
PubChem CID142947521
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one
SMILESNCc1ccc(-c2nc(OCc3ccccc3)c(Br)c(=O)[nH]2)cc1
InChIInChI=1S/C18H16BrN3O2/c19-15-17(23)21-16(14-8-6-12(10-20)7-9-14)22-18(15)24-11-13-4-2-1-3-5-13/h1-9H,10-11,20H2,(H,21,22,23)
InChIKeyJYQZDLFOVHNXRW-UHFFFAOYSA-N
XLogP3.24
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one (CID 142947521) is 2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one is NCc1ccc(-c2nc(OCc3ccccc3)c(Br)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one?
The InChIKey is JYQZDLFOVHNXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c19-15-17(23)21-16(14-8-6-12(10-20)7-9-14)22-18(15)24-11-13-4-2-1-3-5-13/h1-9H,10-11,20H2,(H,21,22,23).
What are the key properties of 2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one?
2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one has a molecular weight of 386.25 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-5-bromo-4-phenylmethoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 142947521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).