1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C15H25N5O2 — CID 95607045

IUPAC1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)CCCNc2ncccn2)CC1
InChIInChI=1S/C15H25N5O2/c1-13(21)12-19-8-10-20(11-9-19)14(22)4-2-5-16-15-17-6-3-7-18-15/h3,6-7,13,21H,2,4-5,8-12H2,1H3,(H,16,17,18)/t13-/m0/s1
InChIKeyMJHAPLMWHQZDIN-ZDUSSCGKSA-N
MW307.40 g/mol
LogP0.19
Rot. Bonds7

About 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 95607045) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID95607045
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)CCCNc2ncccn2)CC1
InChIInChI=1S/C15H25N5O2/c1-13(21)12-19-8-10-20(11-9-19)14(22)4-2-5-16-15-17-6-3-7-18-15/h3,6-7,13,21H,2,4-5,8-12H2,1H3,(H,16,17,18)/t13-/m0/s1
InChIKeyMJHAPLMWHQZDIN-ZDUSSCGKSA-N
XLogP0.19
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 95607045) is 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is C[C@H](O)CN1CCN(C(=O)CCCNc2ncccn2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is MJHAPLMWHQZDIN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-13(21)12-19-8-10-20(11-9-19)14(22)4-2-5-16-15-17-6-3-7-18-15/h3,6-7,13,21H,2,4-5,8-12H2,1H3,(H,16,17,18)/t13-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 307.40 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 95607045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).