1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone

C19H30N4O2 — CID 70711985

IUPAC1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCC(c2cc(N3CCCC3)nc(C)n2)C1
InChIInChI=1S/C19H30N4O2/c1-3-11-25-14-19(24)23-10-6-7-16(13-23)17-12-18(21-15(2)20-17)22-8-4-5-9-22/h12,16H,3-11,13-14H2,1-2H3
InChIKeyKLTWKLZETNBOOK-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.52
Rot. Bonds6

About 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone

1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone (PubChem CID 70711985) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone
PubChem CID70711985
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCCC(c2cc(N3CCCC3)nc(C)n2)C1
InChIInChI=1S/C19H30N4O2/c1-3-11-25-14-19(24)23-10-6-7-16(13-23)17-12-18(21-15(2)20-17)22-8-4-5-9-22/h12,16H,3-11,13-14H2,1-2H3
InChIKeyKLTWKLZETNBOOK-UHFFFAOYSA-N
XLogP2.52
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone (CID 70711985) is 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CCCC(c2cc(N3CCCC3)nc(C)n2)C1.
What is the InChIKey of 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone?
The InChIKey is KLTWKLZETNBOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-3-11-25-14-19(24)23-10-6-7-16(13-23)17-12-18(21-15(2)20-17)22-8-4-5-9-22/h12,16H,3-11,13-14H2,1-2H3.
What are the key properties of 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone?
1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone has a molecular weight of 346.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 70711985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).