[(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate

C18H25N5O2 — CID 95174688

IUPAC[(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate
SMILESCc1cc(N2CCC[C@@H](OC(=O)CCc3cnn(C)c3)C2)nc(C)n1
InChIInChI=1S/C18H25N5O2/c1-13-9-17(21-14(2)20-13)23-8-4-5-16(12-23)25-18(24)7-6-15-10-19-22(3)11-15/h9-11,16H,4-8,12H2,1-3H3/t16-/m1/s1
InChIKeyJIEOCWAVKCKMJB-MRXNPFEDSA-N
MW343.43 g/mol
LogP1.97
Rot. Bonds5

About [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate

[(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 95174688) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate
PubChem CID95174688
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate
SMILESCc1cc(N2CCC[C@@H](OC(=O)CCc3cnn(C)c3)C2)nc(C)n1
InChIInChI=1S/C18H25N5O2/c1-13-9-17(21-14(2)20-13)23-8-4-5-16(12-23)25-18(24)7-6-15-10-19-22(3)11-15/h9-11,16H,4-8,12H2,1-3H3/t16-/m1/s1
InChIKeyJIEOCWAVKCKMJB-MRXNPFEDSA-N
XLogP1.97
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate (CID 95174688) is [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate is Cc1cc(N2CCC[C@@H](OC(=O)CCc3cnn(C)c3)C2)nc(C)n1.
What is the InChIKey of [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is JIEOCWAVKCKMJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-9-17(21-14(2)20-13)23-8-4-5-16(12-23)25-18(24)7-6-15-10-19-22(3)11-15/h9-11,16H,4-8,12H2,1-3H3/t16-/m1/s1.
What are the key properties of [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate?
[(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 343.43 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2,6-dimethylpyrimidin-4-yl)piperidin-3-yl] 3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 95174688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).