2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide

C28H27BrN4O3 — CID 57227202

IUPAC2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(OC)c(CCNc2nccc(-c3ccc(C(C(N)=O)c4cccc(Br)c4)cc3)n2)c1
InChIInChI=1S/C28H27BrN4O3/c1-35-23-10-11-25(36-2)20(17-23)12-14-31-28-32-15-13-24(33-28)18-6-8-19(9-7-18)26(27(30)34)21-4-3-5-22(29)16-21/h3-11,13,15-17,26H,12,14H2,1-2H3,(H2,30,34)(H,31,32,33)
InChIKeyNXOFEGGUPHQBQD-UHFFFAOYSA-N
MW547.45 g/mol
LogP5.20
Rot. Bonds10

About 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide

2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 57227202) has the molecular formula C28H27BrN4O3 and a molecular weight of 547.45 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide
PubChem CID57227202
Molecular FormulaC28H27BrN4O3
Molecular Weight547.45 g/mol
Exact Mass546.13
IUPAC Name2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(OC)c(CCNc2nccc(-c3ccc(C(C(N)=O)c4cccc(Br)c4)cc3)n2)c1
InChIInChI=1S/C28H27BrN4O3/c1-35-23-10-11-25(36-2)20(17-23)12-14-31-28-32-15-13-24(33-28)18-6-8-19(9-7-18)26(27(30)34)21-4-3-5-22(29)16-21/h3-11,13,15-17,26H,12,14H2,1-2H3,(H2,30,34)(H,31,32,33)
InChIKeyNXOFEGGUPHQBQD-UHFFFAOYSA-N
XLogP5.20
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[(3-bromophenyl)methylamino]pyrimidin-4-yl]phenyl]-2-(3-methylphenyl)acetamide
CID 57064019
4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile;N-[2-(2,5-dimethoxyphenyl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 157491945
4-[2-[3-(3-bromophenoxy)propylamino]pyrimidin-4-yl]benzamide
CID 22143006
N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine
CID 133405983
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 22742653
4-[2-[(2,6-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzamide
CID 22142652
2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 120667021
N'-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 103278920
[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid
CID 67493714
(S)-(3-bromophenyl)-(4-methoxyphenyl)methanol
CID 93325981
(2S)-2-hydroxy-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-methylpropanoic acid
CID 129470512
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 71655715

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide (CID 57227202) is 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide is COc1ccc(OC)c(CCNc2nccc(-c3ccc(C(C(N)=O)c4cccc(Br)c4)cc3)n2)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is NXOFEGGUPHQBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O3/c1-35-23-10-11-25(36-2)20(17-23)12-14-31-28-32-15-13-24(33-28)18-6-8-19(9-7-18)26(27(30)34)21-4-3-5-22(29)16-21/h3-11,13,15-17,26H,12,14H2,1-2H3,(H2,30,34)(H,31,32,33).
What are the key properties of 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide?
2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 547.45 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[4-[2-[2-(2,5-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 57227202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).