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

C23H29N5O3 — CID 71545377

IUPACpropan-2-yl 6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)C)c1C
InChIInChI=1S/C23H29N5O3/c1-13(2)30-23(29)28-18-8-16-9-19(28)11-17(10-18)27(16)21-14(3)22(26-12-25-21)31-20-6-5-7-24-15(20)4/h5-7,12-13,16-19H,8-11H2,1-4H3
InChIKeyZBUTVWLKBMCCQB-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.01
Rot. Bonds4

About propan-2-yl 6-[5-methyl-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-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (PubChem CID 71545377) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is propan-2-yl 6-[5-methyl-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-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
PubChem CID71545377
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Namepropan-2-yl 6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
SMILESCc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)C)c1C
InChIInChI=1S/C23H29N5O3/c1-13(2)30-23(29)28-18-8-16-9-19(28)11-17(10-18)27(16)21-14(3)22(26-12-25-21)31-20-6-5-7-24-15(20)4/h5-7,12-13,16-19H,8-11H2,1-4H3
InChIKeyZBUTVWLKBMCCQB-UHFFFAOYSA-N
XLogP4.01
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 6-[5-methyl-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-methyl-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-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate (CID 71545377) is propan-2-yl 6-[5-methyl-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-methyl-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-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate is Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 6-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate?
The InChIKey is ZBUTVWLKBMCCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-13(2)30-23(29)28-18-8-16-9-19(28)11-17(10-18)27(16)21-14(3)22(26-12-25-21)31-20-6-5-7-24-15(20)4/h5-7,12-13,16-19H,8-11H2,1-4H3.
What are the key properties of propan-2-yl 6-[5-methyl-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-methyl-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 423.52 g/mol, XLogP of 4.01, 4 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-methyl-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 71545377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).