5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole

C23H17ClN6 — CID 152579967

IUPAC5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
SMILESClc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C23H17ClN6/c24-19-3-2-17-14-30(15-18(17)13-19)23-27-12-8-21(29-23)22-26-11-7-20(28-22)4-1-16-5-9-25-10-6-16/h1-13H,14-15H2/b4-1+
InChIKeyYTGOGGVVARSMDU-DAFODLJHSA-N
MW412.88 g/mol
LogP4.67
Rot. Bonds4

About 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole

5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole (PubChem CID 152579967) has the molecular formula C23H17ClN6 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
PubChem CID152579967
Molecular FormulaC23H17ClN6
Molecular Weight412.88 g/mol
Exact Mass412.12
IUPAC Name5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
SMILESClc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C23H17ClN6/c24-19-3-2-17-14-30(15-18(17)13-19)23-27-12-8-21(29-23)22-26-11-7-20(28-22)4-1-16-5-9-25-10-6-16/h1-13H,14-15H2/b4-1+
InChIKeyYTGOGGVVARSMDU-DAFODLJHSA-N
XLogP4.67
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 151685990
N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine
CID 154634825
4-[(E)-2-[2-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
CID 150772964
methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one
CID 159792177
4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
CID 151507460
4-[(E)-2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]quinoline
CID 154603488
4-[(E)-2-[2-[5-(1-methylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
CID 175343477
5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 164519459
2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-4-pyridin-4-ylpyrimidine
CID 163351993
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
4-(2-pyridin-4-ylethenyl)-2-[4-[(E)-2-pyridin-4-ylethenyl]-2-pyridinyl]pyridine
CID 154284100
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-piperidin-1-ylpyrimidine
CID 51371060

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?
The IUPAC name of 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole (CID 152579967) is 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole.
What is the SMILES notation for 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?
The canonical SMILES for 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole is Clc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.
What is the InChIKey of 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?
The InChIKey is YTGOGGVVARSMDU-DAFODLJHSA-N. The full InChI is InChI=1S/C23H17ClN6/c24-19-3-2-17-14-30(15-18(17)13-19)23-27-12-8-21(29-23)22-26-11-7-20(28-22)4-1-16-5-9-25-10-6-16/h1-13H,14-15H2/b4-1+.
What are the key properties of 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole?
5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole has a molecular weight of 412.88 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole is sourced from PubChem (CID 152579967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).