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

C19H30N4O2 — CID 95869237

IUPAC1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC[C@H](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/t16-/m0/s1
InChIKeyKLTWKLZETNBOOK-INIZCTEOSA-N
MW346.48 g/mol
LogP2.52
Rot. Bonds6

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

1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone (PubChem CID 95869237) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone
PubChem CID95869237
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC[C@H](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/t16-/m0/s1
InChIKeyKLTWKLZETNBOOK-INIZCTEOSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)-1-[(3R)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 95867348
1-[3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]hexan-1-one
CID 70741044
N-ethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]acetamide
CID 95876230
1-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 56906285
N,N-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]acetamide
CID 95867700
(5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95862072
(5-methyl-3-pyridinyl)-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 70705436
(3-hydroxy-4-methylphenyl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95870156
5-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 56901655
N-methyl-2-[3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 56881607
2,2-dimethyl-1-[3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 70753175
N-(2-methylpropyl)-2-[(3R)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]acetamide
CID 95871480

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone?
The IUPAC name of 1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone (CID 95869237) is 1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone?
The canonical SMILES for 1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone is CCCOCC(=O)N1CCC[C@H](c2cc(N3CCCC3)nc(C)n2)C1.
What is the InChIKey of 1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone?
The InChIKey is KLTWKLZETNBOOK-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone?
1-[(3S)-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-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 95869237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).