3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile

C22H24ClN3O4 — CID 91425219

IUPAC3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile
SMILESCOc1c(Oc2ccc(C#N)cc2Cl)ncnc1OC1C2CCC(C)CC1COC2
InChIInChI=1S/C22H24ClN3O4/c1-13-3-5-15-10-28-11-16(7-13)19(15)30-22-20(27-2)21(25-12-26-22)29-18-6-4-14(9-24)8-17(18)23/h4,6,8,12-13,15-16,19H,3,5,7,10-11H2,1-2H3
InChIKeyVMVCMBDDOGOMKH-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.63
Rot. Bonds5

About 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile

3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 91425219) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile
PubChem CID91425219
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile
SMILESCOc1c(Oc2ccc(C#N)cc2Cl)ncnc1OC1C2CCC(C)CC1COC2
InChIInChI=1S/C22H24ClN3O4/c1-13-3-5-15-10-28-11-16(7-13)19(15)30-22-20(27-2)21(25-12-26-22)29-18-6-4-14(9-24)8-17(18)23/h4,6,8,12-13,15-16,19H,3,5,7,10-11H2,1-2H3
InChIKeyVMVCMBDDOGOMKH-UHFFFAOYSA-N
XLogP4.63
TPSA86.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-5-methoxy-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidine
CID 159739947
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CID 170368343
3-chloro-4-[(3-methylcyclohexyl)methoxy]benzonitrile
CID 114197110
3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 143166019
3-[6-(2-chloro-4-cyclopropylsulfonylphenoxy)-5-methoxypyrimidin-4-yl]oxy-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 58414900
tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 70843808
3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
4-methoxy-3-(oxetan-3-yloxy)benzonitrile
CID 117293213
1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 46939913
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorobenzonitrile
CID 79552038
3-chloro-4-cyclopentyloxybenzonitrile
CID 58439107
4-chloro-5-methoxy-6-(oxetan-3-yloxy)pyrimidine
CID 102606254

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile (CID 91425219) is 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile is COc1c(Oc2ccc(C#N)cc2Cl)ncnc1OC1C2CCC(C)CC1COC2.
What is the InChIKey of 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is VMVCMBDDOGOMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-13-3-5-15-10-28-11-16(7-13)19(15)30-22-20(27-2)21(25-12-26-22)29-18-6-4-14(9-24)8-17(18)23/h4,6,8,12-13,15-16,19H,3,5,7,10-11H2,1-2H3.
What are the key properties of 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile?
3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 429.90 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-methoxy-6-[(3-methyl-8-oxabicyclo[4.3.1]decan-10-yl)oxy]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 91425219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).