(1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one

C15H22N4O — CID 72911563

IUPAC(1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(C)c1ccnc(N2C[C@@H]3CCC[C@H](C2)C(=O)N3)n1
InChIInChI=1S/C15H22N4O/c1-10(2)13-6-7-16-15(18-13)19-8-11-4-3-5-12(9-19)17-14(11)20/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,17,20)/t11-,12+/m1/s1
InChIKeyCQDLNTUZOWWVIO-NEPJUHHUSA-N
MW274.37 g/mol
LogP1.70
Rot. Bonds2

About (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 72911563) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID72911563
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCC(C)c1ccnc(N2C[C@@H]3CCC[C@H](C2)C(=O)N3)n1
InChIInChI=1S/C15H22N4O/c1-10(2)13-6-7-16-15(18-13)19-8-11-4-3-5-12(9-19)17-14(11)20/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,17,20)/t11-,12+/m1/s1
InChIKeyCQDLNTUZOWWVIO-NEPJUHHUSA-N
XLogP1.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one (CID 72911563) is (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one is CC(C)c1ccnc(N2C[C@@H]3CCC[C@H](C2)C(=O)N3)n1.
What is the InChIKey of (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is CQDLNTUZOWWVIO-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22N4O/c1-10(2)13-6-7-16-15(18-13)19-8-11-4-3-5-12(9-19)17-14(11)20/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,17,20)/t11-,12+/m1/s1.
What are the key properties of (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 274.37 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-propan-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 72911563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).