5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine

C21H26N4 — CID 56867841

IUPAC5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine
SMILESc1ccc(CNc2ncc(CN3C[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3)cn2)cc1
InChIInChI=1S/C21H26N4/c1-2-4-15(5-3-1)9-22-21-23-10-16(11-24-21)12-25-13-19-17-6-7-18(8-17)20(19)14-25/h1-5,10-11,17-20H,6-9,12-14H2,(H,22,23,24)/t17-,18+,19-,20+
InChIKeyPDUQYEZCAQXBIR-FGYAAKKASA-N
MW334.47 g/mol
LogP3.57
Rot. Bonds5

About 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine

5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine (PubChem CID 56867841) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine
PubChem CID56867841
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine
SMILESc1ccc(CNc2ncc(CN3C[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3)cn2)cc1
InChIInChI=1S/C21H26N4/c1-2-4-15(5-3-1)9-22-21-23-10-16(11-24-21)12-25-13-19-17-6-7-18(8-17)20(19)14-25/h1-5,10-11,17-20H,6-9,12-14H2,(H,22,23,24)/t17-,18+,19-,20+
InChIKeyPDUQYEZCAQXBIR-FGYAAKKASA-N
XLogP3.57
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine?
The IUPAC name of 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine (CID 56867841) is 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine?
The canonical SMILES for 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine is c1ccc(CNc2ncc(CN3C[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3)cn2)cc1.
What is the InChIKey of 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine?
The InChIKey is PDUQYEZCAQXBIR-FGYAAKKASA-N. The full InChI is InChI=1S/C21H26N4/c1-2-4-15(5-3-1)9-22-21-23-10-16(11-24-21)12-25-13-19-17-6-7-18(8-17)20(19)14-25/h1-5,10-11,17-20H,6-9,12-14H2,(H,22,23,24)/t17-,18+,19-,20+.
What are the key properties of 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine?
5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine has a molecular weight of 334.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine is sourced from PubChem (CID 56867841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).