6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine

C18H24N6 — CID 70726513

IUPAC6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine
SMILESNc1cc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)nc(N)n1
InChIInChI=1S/C18H24N6/c19-16-8-17(22-18(20)21-16)24-11-14-6-7-15(12-24)23(10-14)9-13-4-2-1-3-5-13/h1-5,8,14-15H,6-7,9-12H2,(H4,19,20,21,22)/t14-,15-/m1/s1
InChIKeyBFLKBMYNBJPXQX-HUUCEWRRSA-N
MW324.43 g/mol
LogP1.74
Rot. Bonds3

About 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine

6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine (PubChem CID 70726513) has the molecular formula C18H24N6 and a molecular weight of 324.43 g/mol. Its IUPAC name is 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine
PubChem CID70726513
Molecular FormulaC18H24N6
Molecular Weight324.43 g/mol
Exact Mass324.21
IUPAC Name6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine
SMILESNc1cc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)nc(N)n1
InChIInChI=1S/C18H24N6/c19-16-8-17(22-18(20)21-16)24-11-14-6-7-15(12-24)23(10-14)9-13-4-2-1-3-5-13/h1-5,8,14-15H,6-7,9-12H2,(H4,19,20,21,22)/t14-,15-/m1/s1
InChIKeyBFLKBMYNBJPXQX-HUUCEWRRSA-N
XLogP1.74
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine (CID 70726513) is 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine is Nc1cc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)nc(N)n1.
What is the InChIKey of 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is BFLKBMYNBJPXQX-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H24N6/c19-16-8-17(22-18(20)21-16)24-11-14-6-7-15(12-24)23(10-14)9-13-4-2-1-3-5-13/h1-5,8,14-15H,6-7,9-12H2,(H4,19,20,21,22)/t14-,15-/m1/s1.
What are the key properties of 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine?
6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 324.43 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70726513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).