4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one

C13H19N5O2 — CID 133464424

IUPAC4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(c2cc(N3CC[C@H](O)C3)ncn2)CC1=O
InChIInChI=1S/C13H19N5O2/c1-16-4-5-18(8-13(16)20)12-6-11(14-9-15-12)17-3-2-10(19)7-17/h6,9-10,19H,2-5,7-8H2,1H3/t10-/m0/s1
InChIKeyUSUYJAHRTPHELA-JTQLQIEISA-N
MW277.33 g/mol
LogP-0.67
Rot. Bonds2

About 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one

4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 133464424) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID133464424
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(c2cc(N3CC[C@H](O)C3)ncn2)CC1=O
InChIInChI=1S/C13H19N5O2/c1-16-4-5-18(8-13(16)20)12-6-11(14-9-15-12)17-3-2-10(19)7-17/h6,9-10,19H,2-5,7-8H2,1H3/t10-/m0/s1
InChIKeyUSUYJAHRTPHELA-JTQLQIEISA-N
XLogP-0.67
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 133464424) is 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one is CN1CCN(c2cc(N3CC[C@H](O)C3)ncn2)CC1=O.
What is the InChIKey of 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is USUYJAHRTPHELA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N5O2/c1-16-4-5-18(8-13(16)20)12-6-11(14-9-15-12)17-3-2-10(19)7-17/h6,9-10,19H,2-5,7-8H2,1H3/t10-/m0/s1.
What are the key properties of 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 277.33 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 133464424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).