N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine

C26H32N4O — CID 175433570

IUPACN-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine
SMILESCC(C)COc1ccc(CN(Cc2ccccc2)c2nccc(C3CCNC3)n2)cc1
InChIInChI=1S/C26H32N4O/c1-20(2)19-31-24-10-8-22(9-11-24)18-30(17-21-6-4-3-5-7-21)26-28-15-13-25(29-26)23-12-14-27-16-23/h3-11,13,15,20,23,27H,12,14,16-19H2,1-2H3
InChIKeyMCVMCGFCXSMPDO-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.80
Rot. Bonds9

About N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine

N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine (PubChem CID 175433570) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine
PubChem CID175433570
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC NameN-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine
SMILESCC(C)COc1ccc(CN(Cc2ccccc2)c2nccc(C3CCNC3)n2)cc1
InChIInChI=1S/C26H32N4O/c1-20(2)19-31-24-10-8-22(9-11-24)18-30(17-21-6-4-3-5-7-21)26-28-15-13-25(29-26)23-12-14-27-16-23/h3-11,13,15,20,23,27H,12,14,16-19H2,1-2H3
InChIKeyMCVMCGFCXSMPDO-UHFFFAOYSA-N
XLogP4.80
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine?
The IUPAC name of N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine (CID 175433570) is N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine is CC(C)COc1ccc(CN(Cc2ccccc2)c2nccc(C3CCNC3)n2)cc1.
What is the InChIKey of N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine?
The InChIKey is MCVMCGFCXSMPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-20(2)19-31-24-10-8-22(9-11-24)18-30(17-21-6-4-3-5-7-21)26-28-15-13-25(29-26)23-12-14-27-16-23/h3-11,13,15,20,23,27H,12,14,16-19H2,1-2H3.
What are the key properties of N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine?
N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine has a molecular weight of 416.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-4-pyrrolidin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 175433570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).