2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one

C19H18BrF3N4O3 — CID 178053951

IUPAC2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1nc2nc(CCCOc3c(CN)cccc3C(F)(F)F)[nH]c(=O)c2cc1Br
InChIInChI=1S/C19H18BrF3N4O3/c1-29-18-13(20)8-11-16(27-18)25-14(26-17(11)28)6-3-7-30-15-10(9-24)4-2-5-12(15)19(21,22)23/h2,4-5,8H,3,6-7,9,24H2,1H3,(H,25,26,27,28)
InChIKeyMLJAKWJPSKHPDJ-UHFFFAOYSA-N
MW487.28 g/mol
LogP3.58
Rot. Bonds7

About 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one

2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 178053951) has the molecular formula C19H18BrF3N4O3 and a molecular weight of 487.28 g/mol. Its IUPAC name is 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID178053951
Molecular FormulaC19H18BrF3N4O3
Molecular Weight487.28 g/mol
Exact Mass486.05
IUPAC Name2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1nc2nc(CCCOc3c(CN)cccc3C(F)(F)F)[nH]c(=O)c2cc1Br
InChIInChI=1S/C19H18BrF3N4O3/c1-29-18-13(20)8-11-16(27-18)25-14(26-17(11)28)6-3-7-30-15-10(9-24)4-2-5-12(15)19(21,22)23/h2,4-5,8H,3,6-7,9,24H2,1H3,(H,25,26,27,28)
InChIKeyMLJAKWJPSKHPDJ-UHFFFAOYSA-N
XLogP3.58
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.28
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one (CID 178053951) is 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one is COc1nc2nc(CCCOc3c(CN)cccc3C(F)(F)F)[nH]c(=O)c2cc1Br.
What is the InChIKey of 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is MLJAKWJPSKHPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N4O3/c1-29-18-13(20)8-11-16(27-18)25-14(26-17(11)28)6-3-7-30-15-10(9-24)4-2-5-12(15)19(21,22)23/h2,4-5,8H,3,6-7,9,24H2,1H3,(H,25,26,27,28).
What are the key properties of 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one?
2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 487.28 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(aminomethyl)-6-(trifluoromethyl)phenoxy]propyl]-6-bromo-7-methoxy-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178053951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).