4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide

C20H19BrN4O2 — CID 22143006

IUPAC4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCCOc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C20H19BrN4O2/c21-16-3-1-4-17(13-16)27-12-2-10-23-20-24-11-9-18(25-20)14-5-7-15(8-6-14)19(22)26/h1,3-9,11,13H,2,10,12H2,(H2,22,26)(H,23,24,25)
InChIKeyKKBMECBEUFYKDU-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.89
Rot. Bonds8

About 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide

4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide (PubChem CID 22143006) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide
PubChem CID22143006
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC Name4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccnc(NCCCOc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C20H19BrN4O2/c21-16-3-1-4-17(13-16)27-12-2-10-23-20-24-11-9-18(25-20)14-5-7-15(8-6-14)19(22)26/h1,3-9,11,13H,2,10,12H2,(H2,22,26)(H,23,24,25)
InChIKeyKKBMECBEUFYKDU-UHFFFAOYSA-N
XLogP3.89
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-[3-(trifluoromethyl)phenoxy]propylamino]pyrimidin-4-yl]benzamide
CID 22142551
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
4-[2-[3-(5,6-dichloro-1H-benzimidazol-2-yl)propylamino]pyrimidin-4-yl]benzamide;4-[2-[3-(3,4-dichlorophenoxy)propylamino]pyrimidin-4-yl]benzamide
CID 161353599
4-[2-[(2,6-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzamide
CID 22142652
4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]benzamide
CID 22142690
N-[2-(3-bromophenoxy)ethyl]-4-methoxypyrimidin-2-amine
CID 133270166
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
4-[2-[2-(pyridin-2-ylamino)ethylamino]pyrimidin-4-yl]benzamide;N'-pyridin-2-ylethane-1,2-diamine
CID 70205206
2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide
CID 57227202
4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
CID 22142855
4-[2-[2-(2-oxo-1,3-benzodioxol-5-yl)ethylamino]pyrimidin-4-yl]benzamide
CID 174426757
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide (CID 22143006) is 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide is NC(=O)c1ccc(-c2ccnc(NCCCOc3cccc(Br)c3)n2)cc1.
What is the InChIKey of 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide?
The InChIKey is KKBMECBEUFYKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c21-16-3-1-4-17(13-16)27-12-2-10-23-20-24-11-9-18(25-20)14-5-7-15(8-6-14)19(22)26/h1,3-9,11,13H,2,10,12H2,(H2,22,26)(H,23,24,25).
What are the key properties of 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide?
4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide has a molecular weight of 427.30 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 22143006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).