N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine

C27H28N4 — CID 68730680

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine
SMILESc1ccc(CN2CCC(CNc3nccc(-c4ccc5ccccc5c4)n3)CC2)cc1
InChIInChI=1S/C27H28N4/c1-2-6-22(7-3-1)20-31-16-13-21(14-17-31)19-29-27-28-15-12-26(30-27)25-11-10-23-8-4-5-9-24(23)18-25/h1-12,15,18,21H,13-14,16-17,19-20H2,(H,28,29,30)
InChIKeyPYXIYBPXGVXGSW-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.62
Rot. Bonds6

About N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine

N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine (PubChem CID 68730680) has the molecular formula C27H28N4 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine
PubChem CID68730680
Molecular FormulaC27H28N4
Molecular Weight408.55 g/mol
Exact Mass408.23
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine
SMILESc1ccc(CN2CCC(CNc3nccc(-c4ccc5ccccc5c4)n3)CC2)cc1
InChIInChI=1S/C27H28N4/c1-2-6-22(7-3-1)20-31-16-13-21(14-17-31)19-29-27-28-15-12-26(30-27)25-11-10-23-8-4-5-9-24(23)18-25/h1-12,15,18,21H,13-14,16-17,19-20H2,(H,28,29,30)
InChIKeyPYXIYBPXGVXGSW-UHFFFAOYSA-N
XLogP5.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine (CID 68730680) is N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine is c1ccc(CN2CCC(CNc3nccc(-c4ccc5ccccc5c4)n3)CC2)cc1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine?
The InChIKey is PYXIYBPXGVXGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4/c1-2-6-22(7-3-1)20-31-16-13-21(14-17-31)19-29-27-28-15-12-26(30-27)25-11-10-23-8-4-5-9-24(23)18-25/h1-12,15,18,21H,13-14,16-17,19-20H2,(H,28,29,30).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine?
N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine has a molecular weight of 408.55 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine is sourced from PubChem (CID 68730680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).