[(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C14H21N5O — CID 131897051

IUPAC[(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCN1CCC[C@H]1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21N5O/c1-17-7-2-4-12(17)13(20)18-8-10-19(11-9-18)14-15-5-3-6-16-14/h3,5-6,12H,2,4,7-11H2,1H3/t12-/m0/s1
InChIKeyXFRSMBQTPHAEJI-LBPRGKRZSA-N
MW275.36 g/mol
LogP0.22
Rot. Bonds2

About [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 131897051) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID131897051
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCN1CCC[C@H]1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21N5O/c1-17-7-2-4-12(17)13(20)18-8-10-19(11-9-18)14-15-5-3-6-16-14/h3,5-6,12H,2,4,7-11H2,1H3/t12-/m0/s1
InChIKeyXFRSMBQTPHAEJI-LBPRGKRZSA-N
XLogP0.22
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 131897051) is [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CN1CCC[C@H]1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is XFRSMBQTPHAEJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N5O/c1-17-7-2-4-12(17)13(20)18-8-10-19(11-9-18)14-15-5-3-6-16-14/h3,5-6,12H,2,4,7-11H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 275.36 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 131897051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).