(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone

C18H21N5O — CID 156605241

IUPAC(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1cnc(-c3cccnc3)nc1)CC2
InChIInChI=1S/C18H21N5O/c1-22-15-4-5-16(22)12-23(8-6-15)18(24)14-10-20-17(21-11-14)13-3-2-7-19-9-13/h2-3,7,9-11,15-16H,4-6,8,12H2,1H3
InChIKeyKEUDTHKGEOECPI-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.85
Rot. Bonds2

About (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone

(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone (PubChem CID 156605241) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone
PubChem CID156605241
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1cnc(-c3cccnc3)nc1)CC2
InChIInChI=1S/C18H21N5O/c1-22-15-4-5-16(22)12-23(8-6-15)18(24)14-10-20-17(21-11-14)13-3-2-7-19-9-13/h2-3,7,9-11,15-16H,4-6,8,12H2,1H3
InChIKeyKEUDTHKGEOECPI-UHFFFAOYSA-N
XLogP1.85
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone?
The IUPAC name of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone (CID 156605241) is (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone?
The canonical SMILES for (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone is CN1C2CCC1CN(C(=O)c1cnc(-c3cccnc3)nc1)CC2.
What is the InChIKey of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone?
The InChIKey is KEUDTHKGEOECPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-22-15-4-5-16(22)12-23(8-6-15)18(24)14-10-20-17(21-11-14)13-3-2-7-19-9-13/h2-3,7,9-11,15-16H,4-6,8,12H2,1H3.
What are the key properties of (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone?
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone has a molecular weight of 323.40 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(2-pyridin-3-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 156605241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).