4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine

C36H36N6 — CID 54770274

IUPAC4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine
SMILESCc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C)cc5)nc(N5CCCC5)n4)c3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C36H36N6/c1-25-10-14-27(15-11-25)31-23-33(39-35(37-31)41-18-3-4-19-41)29-8-7-9-30(22-29)34-24-32(28-16-12-26(2)13-17-28)38-36(40-34)42-20-5-6-21-42/h7-17,22-24H,3-6,18-21H2,1-2H3
InChIKeySHSJNXDGPQGAFE-UHFFFAOYSA-N
MW552.73 g/mol
LogP7.75
Rot. Bonds6

About 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine

4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine (PubChem CID 54770274) has the molecular formula C36H36N6 and a molecular weight of 552.73 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine
PubChem CID54770274
Molecular FormulaC36H36N6
Molecular Weight552.73 g/mol
Exact Mass552.30
IUPAC Name4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine
SMILESCc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C)cc5)nc(N5CCCC5)n4)c3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C36H36N6/c1-25-10-14-27(15-11-25)31-23-33(39-35(37-31)41-18-3-4-19-41)29-8-7-9-30(22-29)34-24-32(28-16-12-26(2)13-17-28)38-36(40-34)42-20-5-6-21-42/h7-17,22-24H,3-6,18-21H2,1-2H3
InChIKeySHSJNXDGPQGAFE-UHFFFAOYSA-N
XLogP7.75
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine (CID 54770274) is 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine is Cc1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C)cc5)nc(N5CCCC5)n4)c3)nc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is SHSJNXDGPQGAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6/c1-25-10-14-27(15-11-25)31-23-33(39-35(37-31)41-18-3-4-19-41)29-8-7-9-30(22-29)34-24-32(28-16-12-26(2)13-17-28)38-36(40-34)42-20-5-6-21-42/h7-17,22-24H,3-6,18-21H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine?
4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 552.73 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-[3-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenyl]-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 54770274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).