1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

C19H28N4O2 — CID 164632165

IUPAC1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC[C@H]1C(=O)N1CCC(c2nccc(C)n2)CC1
InChIInChI=1S/C19H28N4O2/c1-3-5-17(24)23-11-4-6-16(23)19(25)22-12-8-15(9-13-22)18-20-10-7-14(2)21-18/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyKKSKPSIJXRBWBL-INIZCTEOSA-N
MW344.46 g/mol
LogP2.28
Rot. Bonds4

About 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 164632165) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
PubChem CID164632165
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC[C@H]1C(=O)N1CCC(c2nccc(C)n2)CC1
InChIInChI=1S/C19H28N4O2/c1-3-5-17(24)23-11-4-6-16(23)19(25)22-12-8-15(9-13-22)18-20-10-7-14(2)21-18/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyKKSKPSIJXRBWBL-INIZCTEOSA-N
XLogP2.28
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (CID 164632165) is 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@H]1C(=O)N1CCC(c2nccc(C)n2)CC1.
What is the InChIKey of 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is KKSKPSIJXRBWBL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-3-5-17(24)23-11-4-6-16(23)19(25)22-12-8-15(9-13-22)18-20-10-7-14(2)21-18/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(4-methylpyrimidin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 164632165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).