N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine

C26H25N3 — CID 171989250

IUPACN-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine
SMILESCC(CCc1ccccc1)Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C26H25N3/c1-20(12-13-21-8-4-2-5-9-21)28-26-27-19-18-25(29-26)24-16-14-23(15-17-24)22-10-6-3-7-11-22/h2-11,14-20H,12-13H2,1H3,(H,27,28,29)
InChIKeyMTZZHQILHWJYSB-UHFFFAOYSA-N
MW379.51 g/mol
LogP6.24
Rot. Bonds7

About N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine

N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine (PubChem CID 171989250) has the molecular formula C26H25N3 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine
PubChem CID171989250
Molecular FormulaC26H25N3
Molecular Weight379.51 g/mol
Exact Mass379.20
IUPAC NameN-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine
SMILESCC(CCc1ccccc1)Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C26H25N3/c1-20(12-13-21-8-4-2-5-9-21)28-26-27-19-18-25(29-26)24-16-14-23(15-17-24)22-10-6-3-7-11-22/h2-11,14-20H,12-13H2,1H3,(H,27,28,29)
InChIKeyMTZZHQILHWJYSB-UHFFFAOYSA-N
XLogP6.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine (CID 171989250) is N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine is CC(CCc1ccccc1)Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine?
The InChIKey is MTZZHQILHWJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3/c1-20(12-13-21-8-4-2-5-9-21)28-26-27-19-18-25(29-26)24-16-14-23(15-17-24)22-10-6-3-7-11-22/h2-11,14-20H,12-13H2,1H3,(H,27,28,29).
What are the key properties of N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine?
N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine has a molecular weight of 379.51 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-4-(4-phenylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 171989250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).