6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine

C43H37N3 — CID 134557947

IUPAC6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine
SMILESC=C/C(=C\C=C(/C)Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(N)c1-c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C43H37N3/c1-3-33(34-13-7-4-8-14-34)22-19-31(2)29-40-42(39-27-25-38(26-28-39)36-17-11-6-12-18-36)43(44)46-41(45-40)30-32-20-23-37(24-21-32)35-15-9-5-10-16-35/h3-28H,1,29-30H2,2H3,(H2,44,45,46)/b31-19+,33-22+
InChIKeyHVOSCEHQPOVFEY-FAZIUZAUSA-N
MW595.79 g/mol
LogP10.41
Rot. Bonds10

About 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine

6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine (PubChem CID 134557947) has the molecular formula C43H37N3 and a molecular weight of 595.79 g/mol. Its IUPAC name is 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine
PubChem CID134557947
Molecular FormulaC43H37N3
Molecular Weight595.79 g/mol
Exact Mass595.30
IUPAC Name6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine
SMILESC=C/C(=C\C=C(/C)Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(N)c1-c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C43H37N3/c1-3-33(34-13-7-4-8-14-34)22-19-31(2)29-40-42(39-27-25-38(26-28-39)36-17-11-6-12-18-36)43(44)46-41(45-40)30-32-20-23-37(24-21-32)35-15-9-5-10-16-35/h3-28H,1,29-30H2,2H3,(H2,44,45,46)/b31-19+,33-22+
InChIKeyHVOSCEHQPOVFEY-FAZIUZAUSA-N
XLogP10.41
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine (CID 134557947) is 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine is C=C/C(=C\C=C(/C)Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(N)c1-c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is HVOSCEHQPOVFEY-FAZIUZAUSA-N. The full InChI is InChI=1S/C43H37N3/c1-3-33(34-13-7-4-8-14-34)22-19-31(2)29-40-42(39-27-25-38(26-28-39)36-17-11-6-12-18-36)43(44)46-41(45-40)30-32-20-23-37(24-21-32)35-15-9-5-10-16-35/h3-28H,1,29-30H2,2H3,(H2,44,45,46)/b31-19+,33-22+.
What are the key properties of 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine?
6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 595.79 g/mol, XLogP of 10.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E)-2-methyl-5-phenylhepta-2,4,6-trienyl]-5-(4-phenylphenyl)-2-[(4-phenylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 134557947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).