[(2R)-butan-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

C24H31N5O3 — CID 71545536

IUPAC[(2R)-butan-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
SMILESCC[C@@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C
InChIInChI=1S/C24H31N5O3/c1-5-14(2)31-24(30)29-19-9-17-10-20(29)12-18(11-19)28(17)22-15(3)23(27-13-26-22)32-21-7-6-8-25-16(21)4/h6-8,13-14,17-20H,5,9-12H2,1-4H3/t14-,17?,18?,19?,20?/m1/s1
InChIKeyCLTOWTVAGYCVSY-RANJNGMFSA-N
MW437.54 g/mol
LogP4.40
Rot. Bonds5

About [(2R)-butan-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

[(2R)-butan-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 71545536) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is [(2R)-butan-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 Name[(2R)-butan-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 CID71545536
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name[(2R)-butan-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
SMILESCC[C@@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C
InChIInChI=1S/C24H31N5O3/c1-5-14(2)31-24(30)29-19-9-17-10-20(29)12-18(11-19)28(17)22-15(3)23(27-13-26-22)32-21-7-6-8-25-16(21)4/h6-8,13-14,17-20H,5,9-12H2,1-4H3/t14-,17?,18?,19?,20?/m1/s1
InChIKeyCLTOWTVAGYCVSY-RANJNGMFSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-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 [(2R)-butan-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 71545536) is [(2R)-butan-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 [(2R)-butan-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 [(2R)-butan-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 CC[C@@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C.
What is the InChIKey of [(2R)-butan-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 CLTOWTVAGYCVSY-RANJNGMFSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-5-14(2)31-24(30)29-19-9-17-10-20(29)12-18(11-19)28(17)22-15(3)23(27-13-26-22)32-21-7-6-8-25-16(21)4/h6-8,13-14,17-20H,5,9-12H2,1-4H3/t14-,17?,18?,19?,20?/m1/s1.
What are the key properties of [(2R)-butan-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?
[(2R)-butan-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 437.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-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 71545536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).