N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline

C27H33N5 — CID 69194669

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline
SMILESCC(C)Cc1nc(CCCc2ccccc2)cc(-c2ccc(NCC3=NCCN3)cc2)n1
InChIInChI=1S/C27H33N5/c1-20(2)17-26-31-24(10-6-9-21-7-4-3-5-8-21)18-25(32-26)22-11-13-23(14-12-22)30-19-27-28-15-16-29-27/h3-5,7-8,11-14,18,20,30H,6,9-10,15-17,19H2,1-2H3,(H,28,29)
InChIKeyTYBUWICVMRMCCU-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.93
Rot. Bonds10

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline (PubChem CID 69194669) has the molecular formula C27H33N5 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline
PubChem CID69194669
Molecular FormulaC27H33N5
Molecular Weight427.60 g/mol
Exact Mass427.27
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline
SMILESCC(C)Cc1nc(CCCc2ccccc2)cc(-c2ccc(NCC3=NCCN3)cc2)n1
InChIInChI=1S/C27H33N5/c1-20(2)17-26-31-24(10-6-9-21-7-4-3-5-8-21)18-25(32-26)22-11-13-23(14-12-22)30-19-27-28-15-16-29-27/h3-5,7-8,11-14,18,20,30H,6,9-10,15-17,19H2,1-2H3,(H,28,29)
InChIKeyTYBUWICVMRMCCU-UHFFFAOYSA-N
XLogP4.93
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline (CID 69194669) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline is CC(C)Cc1nc(CCCc2ccccc2)cc(-c2ccc(NCC3=NCCN3)cc2)n1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline?
The InChIKey is TYBUWICVMRMCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5/c1-20(2)17-26-31-24(10-6-9-21-7-4-3-5-8-21)18-25(32-26)22-11-13-23(14-12-22)30-19-27-28-15-16-29-27/h3-5,7-8,11-14,18,20,30H,6,9-10,15-17,19H2,1-2H3,(H,28,29).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline has a molecular weight of 427.60 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-[2-(2-methylpropyl)-6-(3-phenylpropyl)pyrimidin-4-yl]aniline is sourced from PubChem (CID 69194669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).