propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate

C24H31N5O3 — CID 71546034

IUPACpropan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIInChI=1S/C24H31N5O3/c1-5-20-22(26-13-27-23(20)32-21-7-6-8-25-15(21)4)28-16-9-18-11-17(28)12-19(10-16)29(18)24(30)31-14(2)3/h6-8,13-14,16-19H,5,9-12H2,1-4H3
InChIKeyDOWXMMWWWTZBDA-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.26
Rot. Bonds5

About propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate

propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (PubChem CID 71546034) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
PubChem CID71546034
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Namepropan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C
InChIInChI=1S/C24H31N5O3/c1-5-20-22(26-13-27-23(20)32-21-7-6-8-25-15(21)4)28-16-9-18-11-17(28)12-19(10-16)29(18)24(30)31-14(2)3/h6-8,13-14,16-19H,5,9-12H2,1-4H3
InChIKeyDOWXMMWWWTZBDA-UHFFFAOYSA-N
XLogP4.26
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The IUPAC name of propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (CID 71546034) is propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The canonical SMILES for propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The InChIKey is DOWXMMWWWTZBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-5-20-22(26-13-27-23(20)32-21-7-6-8-25-15(21)4)28-16-9-18-11-17(28)12-19(10-16)29(18)24(30)31-14(2)3/h6-8,13-14,16-19H,5,9-12H2,1-4H3.
What are the key properties of propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[5-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is sourced from PubChem (CID 71546034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).