2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine

C19H23N5 — CID 56912196

IUPAC2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine
SMILESNc1ccnc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C19H23N5/c20-16-6-9-21-19(22-16)24-12-15(13-4-2-1-3-5-13)18-17(24)14-7-10-23(18)11-8-14/h1-6,9,14-15,17-18H,7-8,10-12H2,(H2,20,21,22)/t15-,17-,18-/m1/s1
InChIKeyHHKAGHGWNKICDV-KBAYOESNSA-N
MW321.43 g/mol
LogP2.13
Rot. Bonds2

About 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine

2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine (PubChem CID 56912196) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine
PubChem CID56912196
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine
SMILESNc1ccnc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C19H23N5/c20-16-6-9-21-19(22-16)24-12-15(13-4-2-1-3-5-13)18-17(24)14-7-10-23(18)11-8-14/h1-6,9,14-15,17-18H,7-8,10-12H2,(H2,20,21,22)/t15-,17-,18-/m1/s1
InChIKeyHHKAGHGWNKICDV-KBAYOESNSA-N
XLogP2.13
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine (CID 56912196) is 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine is Nc1ccnc(N2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)n1.
What is the InChIKey of 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine?
The InChIKey is HHKAGHGWNKICDV-KBAYOESNSA-N. The full InChI is InChI=1S/C19H23N5/c20-16-6-9-21-19(22-16)24-12-15(13-4-2-1-3-5-13)18-17(24)14-7-10-23(18)11-8-14/h1-6,9,14-15,17-18H,7-8,10-12H2,(H2,20,21,22)/t15-,17-,18-/m1/s1.
What are the key properties of 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine?
2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine has a molecular weight of 321.43 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 56912196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).