2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate

C54H43BrN10O6 — CID 167620383

IUPAC2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate
SMILESC#Cc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(C#Cc2ccnc(-c3ccnc(N4Cc5ccc(OC)cc5C4)n3)n2)cc1.COc1ccc2c(c1)CN(c1nccc(-c3nccc(Br)n3)n1)C2
InChIInChI=1S/C27H21N5O3.C17H14BrN5O.C10H8O2/c1-34-23-10-8-20-16-32(17-21(20)15-23)27-29-14-12-24(31-27)25-28-13-11-22(30-25)9-5-18-3-6-19(7-4-18)26(33)35-2;1-24-13-3-2-11-9-23(10-12(11)8-13)17-20-6-4-14(21-17)16-19-7-5-15(18)22-16;1-3-8-4-6-9(7-5-8)10(11)12-2/h3-4,6-8,10-15H,16-17H2,1-2H3;2-8H,9-10H2,1H3;1,4-7H,2H3
InChIKeyMIWVTXHJEOOKMM-UHFFFAOYSA-N
MW1007.91 g/mol
LogP8.33
Rot. Bonds8

About 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate

2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate (PubChem CID 167620383) has the molecular formula C54H43BrN10O6 and a molecular weight of 1007.91 g/mol. Its IUPAC name is 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate.

Molecular Properties

Compound Name2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate
PubChem CID167620383
Molecular FormulaC54H43BrN10O6
Molecular Weight1007.91 g/mol
Exact Mass1006.26
IUPAC Name2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate
SMILESC#Cc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(C#Cc2ccnc(-c3ccnc(N4Cc5ccc(OC)cc5C4)n3)n2)cc1.COc1ccc2c(c1)CN(c1nccc(-c3nccc(Br)n3)n1)C2
InChIInChI=1S/C27H21N5O3.C17H14BrN5O.C10H8O2/c1-34-23-10-8-20-16-32(17-21(20)15-23)27-29-14-12-24(31-27)25-28-13-11-22(30-25)9-5-18-3-6-19(7-4-18)26(33)35-2;1-24-13-3-2-11-9-23(10-12(11)8-13)17-20-6-4-14(21-17)16-19-7-5-15(18)22-16;1-3-8-4-6-9(7-5-8)10(11)12-2/h3-4,6-8,10-15H,16-17H2,1-2H3;2-8H,9-10H2,1H3;1,4-7H,2H3
InChIKeyMIWVTXHJEOOKMM-UHFFFAOYSA-N
XLogP8.33
TPSA180.66 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.91
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate with MolForge

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Related Compounds

5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 163362533
5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 167585458
4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline
CID 154603488
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
1-[2-[2-[2-(6-chloro-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole
CID 175737345
2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylcyclohexyl)pyrimidin-4-amine
CID 129076348
methyl 4-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]benzoate
CID 178034947
6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 151735718
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
methyl 2-(2-phenylethynyl)pyridine-4-carboxylate
CID 22097571

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate?
The IUPAC name of 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate (CID 167620383) is 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate.
What is the SMILES notation for 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate?
The canonical SMILES for 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate is C#Cc1ccc(C(=O)OC)cc1.COC(=O)c1ccc(C#Cc2ccnc(-c3ccnc(N4Cc5ccc(OC)cc5C4)n3)n2)cc1.COc1ccc2c(c1)CN(c1nccc(-c3nccc(Br)n3)n1)C2.
What is the InChIKey of 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate?
The InChIKey is MIWVTXHJEOOKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3.C17H14BrN5O.C10H8O2/c1-34-23-10-8-20-16-32(17-21(20)15-23)27-29-14-12-24(31-27)25-28-13-11-22(30-25)9-5-18-3-6-19(7-4-18)26(33)35-2;1-24-13-3-2-11-9-23(10-12(11)8-13)17-20-6-4-14(21-17)16-19-7-5-15(18)22-16;1-3-8-4-6-9(7-5-8)10(11)12-2/h3-4,6-8,10-15H,16-17H2,1-2H3;2-8H,9-10H2,1H3;1,4-7H,2H3.
What are the key properties of 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate?
2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate has a molecular weight of 1007.91 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate is sourced from PubChem (CID 167620383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).