1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea

C21H32BrN7O — CID 142900549

IUPAC1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1cccc(Nc2ncc(Br)c(NCCCN(C)C)n2)c1
InChIInChI=1S/C21H32BrN7O/c1-4-5-6-11-24-21(30)27-17-10-7-9-16(14-17)26-20-25-15-18(22)19(28-20)23-12-8-13-29(2)3/h7,9-10,14-15H,4-6,8,11-13H2,1-3H3,(H2,24,27,30)(H2,23,25,26,28)
InChIKeyYSBHCOQFZCWBQJ-UHFFFAOYSA-N
MW478.44 g/mol
LogP4.66
Rot. Bonds12

About 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea

1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea (PubChem CID 142900549) has the molecular formula C21H32BrN7O and a molecular weight of 478.44 g/mol. Its IUPAC name is 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea
PubChem CID142900549
Molecular FormulaC21H32BrN7O
Molecular Weight478.44 g/mol
Exact Mass477.19
IUPAC Name1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1cccc(Nc2ncc(Br)c(NCCCN(C)C)n2)c1
InChIInChI=1S/C21H32BrN7O/c1-4-5-6-11-24-21(30)27-17-10-7-9-16(14-17)26-20-25-15-18(22)19(28-20)23-12-8-13-29(2)3/h7,9-10,14-15H,4-6,8,11-13H2,1-3H3,(H2,24,27,30)(H2,23,25,26,28)
InChIKeyYSBHCOQFZCWBQJ-UHFFFAOYSA-N
XLogP4.66
TPSA94.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[[2-[3-[(2-aminoacetyl)amino]anilino]-5-bromopyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491772
N-[3-[3-(dimethylamino)propylcarbamoylamino]phenyl]acetamide
CID 108884144
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]pyrazine-2-carboxamide
CID 71450663
(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
CID 173212562
N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
(4Z)-2-amino-N-[3-[[5-bromo-4-[[(Z)-4-ethenylhex-4-enyl]amino]pyrimidin-2-yl]amino]phenyl]-4-ethenylhepta-4,6-dienamide;ethene
CID 142900406
3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491853
5-bromo-4-N-decyl-2-N-methylpyrimidine-2,4-diamine
CID 80854822
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888
N-[3-(dimethylamino)propyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109301921

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea?
The IUPAC name of 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea (CID 142900549) is 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea?
The canonical SMILES for 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1cccc(Nc2ncc(Br)c(NCCCN(C)C)n2)c1.
What is the InChIKey of 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea?
The InChIKey is YSBHCOQFZCWBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN7O/c1-4-5-6-11-24-21(30)27-17-10-7-9-16(14-17)26-20-25-15-18(22)19(28-20)23-12-8-13-29(2)3/h7,9-10,14-15H,4-6,8,11-13H2,1-3H3,(H2,24,27,30)(H2,23,25,26,28).
What are the key properties of 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea?
1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea has a molecular weight of 478.44 g/mol, XLogP of 4.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea is sourced from PubChem (CID 142900549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).