5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine

C13H16BrN5O — CID 128992017

IUPAC5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine
SMILESCn1nccc1[C@@H]1OCC[C@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C13H16BrN5O/c1-19-11(2-4-18-19)12-9(3-5-20-12)6-15-13-16-7-10(14)8-17-13/h2,4,7-9,12H,3,5-6H2,1H3,(H,15,16,17)/t9-,12+/m0/s1
InChIKeyZWPYYZSZGXTORC-JOYOIKCWSA-N
MW338.21 g/mol
LogP2.16
Rot. Bonds4

About 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine

5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine (PubChem CID 128992017) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine
PubChem CID128992017
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine
SMILESCn1nccc1[C@@H]1OCC[C@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C13H16BrN5O/c1-19-11(2-4-18-19)12-9(3-5-20-12)6-15-13-16-7-10(14)8-17-13/h2,4,7-9,12H,3,5-6H2,1H3,(H,15,16,17)/t9-,12+/m0/s1
InChIKeyZWPYYZSZGXTORC-JOYOIKCWSA-N
XLogP2.16
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine (CID 128992017) is 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine is Cn1nccc1[C@@H]1OCC[C@H]1CNc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is ZWPYYZSZGXTORC-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-19-11(2-4-18-19)12-9(3-5-20-12)6-15-13-16-7-10(14)8-17-13/h2,4,7-9,12H,3,5-6H2,1H3,(H,15,16,17)/t9-,12+/m0/s1.
What are the key properties of 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine?
5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 338.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 128992017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).