(2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

C12H20BrN5O — CID 133498569

IUPAC(2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESCNc1nc(N2CCN(C[C@H](C)O)CC2)ncc1Br
InChIInChI=1S/C12H20BrN5O/c1-9(19)8-17-3-5-18(6-4-17)12-15-7-10(13)11(14-2)16-12/h7,9,19H,3-6,8H2,1-2H3,(H,14,15,16)/t9-/m0/s1
InChIKeyUZNRXBHHQNQPIG-VIFPVBQESA-N
MW330.23 g/mol
LogP0.78
Rot. Bonds4

About (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol

(2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (PubChem CID 133498569) has the molecular formula C12H20BrN5O and a molecular weight of 330.23 g/mol. Its IUPAC name is (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
PubChem CID133498569
Molecular FormulaC12H20BrN5O
Molecular Weight330.23 g/mol
Exact Mass329.09
IUPAC Name(2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
SMILESCNc1nc(N2CCN(C[C@H](C)O)CC2)ncc1Br
InChIInChI=1S/C12H20BrN5O/c1-9(19)8-17-3-5-18(6-4-17)12-15-7-10(13)11(14-2)16-12/h7,9,19H,3-6,8H2,1-2H3,(H,14,15,16)/t9-/m0/s1
InChIKeyUZNRXBHHQNQPIG-VIFPVBQESA-N
XLogP0.78
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol (CID 133498569) is (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is CNc1nc(N2CCN(C[C@H](C)O)CC2)ncc1Br.
What is the InChIKey of (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is UZNRXBHHQNQPIG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20BrN5O/c1-9(19)8-17-3-5-18(6-4-17)12-15-7-10(13)11(14-2)16-12/h7,9,19H,3-6,8H2,1-2H3,(H,14,15,16)/t9-/m0/s1.
What are the key properties of (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol?
(2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 330.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-bromo-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 133498569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).