4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine

C13H17ClN2O3 — CID 159739947

IUPAC4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine
SMILESCOc1c(Cl)ncnc1OC1C2CCCC1COC2
InChIInChI=1S/C13H17ClN2O3/c1-17-11-12(14)15-7-16-13(11)19-10-8-3-2-4-9(10)6-18-5-8/h7-10H,2-6H2,1H3
InChIKeyAJTXBJQYPWJKKO-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.33
Rot. Bonds3

About 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine

4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine (PubChem CID 159739947) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine
PubChem CID159739947
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine
SMILESCOc1c(Cl)ncnc1OC1C2CCCC1COC2
InChIInChI=1S/C13H17ClN2O3/c1-17-11-12(14)15-7-16-13(11)19-10-8-3-2-4-9(10)6-18-5-8/h7-10H,2-6H2,1H3
InChIKeyAJTXBJQYPWJKKO-UHFFFAOYSA-N
XLogP2.33
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-methoxy-6-(oxetan-3-yloxy)pyrimidine
CID 102606254
3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile
CID 91425219
4,6-dichloro-5-methoxypyrimidine;ethane
CID 144589632
N-ethyl-5-methoxy-6-(oxetan-3-yloxy)pyrimidin-4-amine
CID 102608811
6-chloro-5-methoxy-N-methyl-N-(oxolan-3-yl)pyrimidin-4-amine
CID 82749328
7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane
CID 71000943
tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414542
4-chloro-6-cyclohexyloxy-5-propan-2-ylpyrimidine
CID 55230235
(1-methylcyclopropyl) 9-(6-chloro-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 89177935
4-iodo-5-methoxy-6-piperidin-4-yloxypyrimidine
CID 88897202
4-chloro-5-methoxy-6-[2-(2-methoxyethoxy)ethoxy]pyrimidine
CID 104561380
6-chloro-5-methoxypyrimidine-4-carbaldehyde
CID 126603921

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine?
The IUPAC name of 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine (CID 159739947) is 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine?
The canonical SMILES for 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine is COc1c(Cl)ncnc1OC1C2CCCC1COC2.
What is the InChIKey of 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine?
The InChIKey is AJTXBJQYPWJKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-17-11-12(14)15-7-16-13(11)19-10-8-3-2-4-9(10)6-18-5-8/h7-10H,2-6H2,1H3.
What are the key properties of 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine?
4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine has a molecular weight of 284.74 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine is sourced from PubChem (CID 159739947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).