4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

C17H19BrN4O — CID 133311107

IUPAC4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESO=C(CCCNc1ncc(Br)cn1)N1CCc2ccccc2C1
InChIInChI=1S/C17H19BrN4O/c18-15-10-20-17(21-11-15)19-8-3-6-16(23)22-9-7-13-4-1-2-5-14(13)12-22/h1-2,4-5,10-11H,3,6-9,12H2,(H,19,20,21)
InChIKeyCZKYKCLRSKRGHU-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.02
Rot. Bonds5

About 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 133311107) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID133311107
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESO=C(CCCNc1ncc(Br)cn1)N1CCc2ccccc2C1
InChIInChI=1S/C17H19BrN4O/c18-15-10-20-17(21-11-15)19-8-3-6-16(23)22-9-7-13-4-1-2-5-14(13)12-22/h1-2,4-5,10-11H,3,6-9,12H2,(H,19,20,21)
InChIKeyCZKYKCLRSKRGHU-UHFFFAOYSA-N
XLogP3.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one
CID 122156241
3-(3-bromoanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024494
3-[(5-bromopyrimidin-2-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115619264
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
CID 16566035
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
3-(cycloheptylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024411
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023313
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-(methylamino)butan-1-one
CID 60862591
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 133311107) is 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is O=C(CCCNc1ncc(Br)cn1)N1CCc2ccccc2C1.
What is the InChIKey of 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is CZKYKCLRSKRGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c18-15-10-20-17(21-11-15)19-8-3-6-16(23)22-9-7-13-4-1-2-5-14(13)12-22/h1-2,4-5,10-11H,3,6-9,12H2,(H,19,20,21).
What are the key properties of 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 375.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 133311107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).