2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

C20H21BrN4O — CID 137268367

IUPAC2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(NCCCc3cccc(Br)c3)nc2)n1
InChIInChI=1S/C20H21BrN4O/c1-2-17-12-19(26)25-20(24-17)15-8-9-18(23-13-15)22-10-4-6-14-5-3-7-16(21)11-14/h3,5,7-9,11-13H,2,4,6,10H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyRXYNKXCWOLDTAF-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.20
Rot. Bonds7

About 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 137268367) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID137268367
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(NCCCc3cccc(Br)c3)nc2)n1
InChIInChI=1S/C20H21BrN4O/c1-2-17-12-19(26)25-20(24-17)15-8-9-18(23-13-15)22-10-4-6-14-5-3-7-16(21)11-14/h3,5,7-9,11-13H,2,4,6,10H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyRXYNKXCWOLDTAF-UHFFFAOYSA-N
XLogP4.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]propanoic acid
CID 137098040
4-ethyl-2-[6-[(3-hydroxy-3-phenylbutyl)amino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137267445
2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137272392
2-[6-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268792
4-ethyl-2-[6-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137273710
2-[6-[(2,5-dimethylthiophen-3-yl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136528513
4-ethyl-2-[6-[2-[(2S)-oxolan-2-yl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 136714200
2-[6-[(3-cyclohexyloxyphenyl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137251087
2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268747
(2R)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-3-methylbutanoic acid
CID 137098081
2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137271811
2-[6-[(2-cyclobutyloxyphenyl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137258186

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 137268367) is 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(NCCCc3cccc(Br)c3)nc2)n1.
What is the InChIKey of 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is RXYNKXCWOLDTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-2-17-12-19(26)25-20(24-17)15-8-9-18(23-13-15)22-10-4-6-14-5-3-7-16(21)11-14/h3,5,7-9,11-13H,2,4,6,10H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 413.32 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137268367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).