3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one

C20H23BrN2O — CID 44527685

IUPAC3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
SMILESCCC(N)(C#Cc1ccc(-c2c(C)[nH]c(C)c(Br)c2=O)cc1)CC
InChIInChI=1S/C20H23BrN2O/c1-5-20(22,6-2)12-11-15-7-9-16(10-8-15)17-13(3)23-14(4)18(21)19(17)24/h7-10H,5-6,22H2,1-4H3,(H,23,24)
InChIKeyRKRJRMJBPTYEON-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.29
Rot. Bonds3

About 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one

3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 44527685) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
PubChem CID44527685
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC Name3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
SMILESCCC(N)(C#Cc1ccc(-c2c(C)[nH]c(C)c(Br)c2=O)cc1)CC
InChIInChI=1S/C20H23BrN2O/c1-5-20(22,6-2)12-11-15-7-9-16(10-8-15)17-13(3)23-14(4)18(21)19(17)24/h7-10H,5-6,22H2,1-4H3,(H,23,24)
InChIKeyRKRJRMJBPTYEON-UHFFFAOYSA-N
XLogP4.29
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one (CID 44527685) is 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one is CCC(N)(C#Cc1ccc(-c2c(C)[nH]c(C)c(Br)c2=O)cc1)CC.
What is the InChIKey of 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is RKRJRMJBPTYEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O/c1-5-20(22,6-2)12-11-15-7-9-16(10-8-15)17-13(3)23-14(4)18(21)19(17)24/h7-10H,5-6,22H2,1-4H3,(H,23,24).
What are the key properties of 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 387.32 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-3-ethylpent-1-ynyl)phenyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 44527685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).