phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate

C28H26N6O2 — CID 165414570

IUPACphenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(Oc1ccccc1)N1Cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2C1
InChIInChI=1S/C28H26N6O2/c35-28(36-25-4-2-1-3-5-25)34-17-21-7-6-20(14-22(21)18-34)27-29-13-12-26(33-27)32-24-10-8-19(9-11-24)23-15-30-31-16-23/h1-14,23,30-31H,15-18H2,(H,29,32,33)
InChIKeyZUNBBFWWJZYQSB-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.59
Rot. Bonds5

About phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate

phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 165414570) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namephenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID165414570
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Namephenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(Oc1ccccc1)N1Cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2C1
InChIInChI=1S/C28H26N6O2/c35-28(36-25-4-2-1-3-5-25)34-17-21-7-6-20(14-22(21)18-34)27-29-13-12-26(33-27)32-24-10-8-19(9-11-24)23-15-30-31-16-23/h1-14,23,30-31H,15-18H2,(H,29,32,33)
InChIKeyZUNBBFWWJZYQSB-UHFFFAOYSA-N
XLogP4.59
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate (CID 165414570) is phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate is O=C(Oc1ccccc1)N1Cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2C1.
What is the InChIKey of phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ZUNBBFWWJZYQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c35-28(36-25-4-2-1-3-5-25)34-17-21-7-6-20(14-22(21)18-34)27-29-13-12-26(33-27)32-24-10-8-19(9-11-24)23-15-30-31-16-23/h1-14,23,30-31H,15-18H2,(H,29,32,33).
What are the key properties of phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?
phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 478.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 165414570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).