4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one

C14H14BrN3O2 — CID 114585999

IUPAC4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESNCc1cc(Br)ccc1Oc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H14BrN3O2/c15-10-3-4-11(9(5-10)7-16)20-13-6-12(19)17-14(18-13)8-1-2-8/h3-6,8H,1-2,7,16H2,(H,17,18,19)
InChIKeySZHMLCONMFJMQK-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.66
Rot. Bonds4

About 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one

4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 114585999) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one
PubChem CID114585999
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESNCc1cc(Br)ccc1Oc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H14BrN3O2/c15-10-3-4-11(9(5-10)7-16)20-13-6-12(19)17-14(18-13)8-1-2-8/h3-6,8H,1-2,7,16H2,(H,17,18,19)
InChIKeySZHMLCONMFJMQK-UHFFFAOYSA-N
XLogP2.66
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one (CID 114585999) is 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one is NCc1cc(Br)ccc1Oc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is SZHMLCONMFJMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c15-10-3-4-11(9(5-10)7-16)20-13-6-12(19)17-14(18-13)8-1-2-8/h3-6,8H,1-2,7,16H2,(H,17,18,19).
What are the key properties of 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one?
4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 336.19 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-bromophenoxy]-2-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114585999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).