5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine

C11H16BrN3O2 — CID 164640282

IUPAC5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine
SMILESBrc1cnc(NCCCO[C@H]2CCOC2)nc1
InChIInChI=1S/C11H16BrN3O2/c12-9-6-14-11(15-7-9)13-3-1-4-17-10-2-5-16-8-10/h6-7,10H,1-5,8H2,(H,13,14,15)/t10-/m0/s1
InChIKeySQXIPSDALIUYBZ-JTQLQIEISA-N
MW302.17 g/mol
LogP1.85
Rot. Bonds6

About 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine

5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine (PubChem CID 164640282) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine
PubChem CID164640282
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine
SMILESBrc1cnc(NCCCO[C@H]2CCOC2)nc1
InChIInChI=1S/C11H16BrN3O2/c12-9-6-14-11(15-7-9)13-3-1-4-17-10-2-5-16-8-10/h6-7,10H,1-5,8H2,(H,13,14,15)/t10-/m0/s1
InChIKeySQXIPSDALIUYBZ-JTQLQIEISA-N
XLogP1.85
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine (CID 164640282) is 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine is Brc1cnc(NCCCO[C@H]2CCOC2)nc1.
What is the InChIKey of 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine?
The InChIKey is SQXIPSDALIUYBZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16BrN3O2/c12-9-6-14-11(15-7-9)13-3-1-4-17-10-2-5-16-8-10/h6-7,10H,1-5,8H2,(H,13,14,15)/t10-/m0/s1.
What are the key properties of 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine?
5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine has a molecular weight of 302.17 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[(3S)-oxolan-3-yl]oxypropyl]pyrimidin-2-amine is sourced from PubChem (CID 164640282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).