N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide

C28H26BrN5O4 — CID 10053889

IUPACN-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
SMILESCCOc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Br)c1OCC(=O)NCc1ccccc1
InChIInChI=1S/C28H26BrN5O4/c1-2-37-24-13-18(12-20(29)26(24)38-16-25(35)32-15-17-6-4-3-5-7-17)27-30-10-9-22(34-27)23-14-19-21(33-23)8-11-31-28(19)36/h3-7,9-10,12-14,33H,2,8,11,15-16H2,1H3,(H,31,36)(H,32,35)
InChIKeyYKSLVJVOUHEWJH-UHFFFAOYSA-N
MW576.45 g/mol
LogP4.28
Rot. Bonds9

About N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide

N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide (PubChem CID 10053889) has the molecular formula C28H26BrN5O4 and a molecular weight of 576.45 g/mol. Its IUPAC name is N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
PubChem CID10053889
Molecular FormulaC28H26BrN5O4
Molecular Weight576.45 g/mol
Exact Mass575.12
IUPAC NameN-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
SMILESCCOc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Br)c1OCC(=O)NCc1ccccc1
InChIInChI=1S/C28H26BrN5O4/c1-2-37-24-13-18(12-20(29)26(24)38-16-25(35)32-15-17-6-4-3-5-7-17)27-30-10-9-22(34-27)23-14-19-21(33-23)8-11-31-28(19)36/h3-7,9-10,12-14,33H,2,8,11,15-16H2,1H3,(H,31,36)(H,32,35)
InChIKeyYKSLVJVOUHEWJH-UHFFFAOYSA-N
XLogP4.28
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide with MolForge

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Related Compounds

[2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate
CID 10075321
2-[2-(5-bromo-2-propoxyphenyl)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 11743246
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132
N-benzyl-2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetamide
CID 19617618
2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydrochloride
CID 11300081
2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407000
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
N-benzyl-2-[5-bromo-2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383375
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55721921
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 38404664
2-(2-ethoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 16544819

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
The IUPAC name of N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide (CID 10053889) is N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide is CCOc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)cc(Br)c1OCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
The InChIKey is YKSLVJVOUHEWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O4/c1-2-37-24-13-18(12-20(29)26(24)38-16-25(35)32-15-17-6-4-3-5-7-17)27-30-10-9-22(34-27)23-14-19-21(33-23)8-11-31-28(19)36/h3-7,9-10,12-14,33H,2,8,11,15-16H2,1H3,(H,31,36)(H,32,35).
What are the key properties of N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide?
N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide has a molecular weight of 576.45 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 10053889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).