5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine

C10H14BrN3 — CID 71977937

IUPAC5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine
SMILESC[C@H]1CCCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C10H14BrN3/c1-8-3-2-4-14(7-8)10-12-5-9(11)6-13-10/h5-6,8H,2-4,7H2,1H3/t8-/m0/s1
InChIKeyDNTMUJYAFUKGRC-QMMMGPOBSA-N
MW256.15 g/mol
LogP2.48
Rot. Bonds1

About 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine

5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine (PubChem CID 71977937) has the molecular formula C10H14BrN3 and a molecular weight of 256.15 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine
PubChem CID71977937
Molecular FormulaC10H14BrN3
Molecular Weight256.15 g/mol
Exact Mass255.04
IUPAC Name5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine
SMILESC[C@H]1CCCN(c2ncc(Br)cn2)C1
InChIInChI=1S/C10H14BrN3/c1-8-3-2-4-14(7-8)10-12-5-9(11)6-13-10/h5-6,8H,2-4,7H2,1H3/t8-/m0/s1
InChIKeyDNTMUJYAFUKGRC-QMMMGPOBSA-N
XLogP2.48
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine (CID 71977937) is 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine is C[C@H]1CCCN(c2ncc(Br)cn2)C1.
What is the InChIKey of 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine?
The InChIKey is DNTMUJYAFUKGRC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14BrN3/c1-8-3-2-4-14(7-8)10-12-5-9(11)6-13-10/h5-6,8H,2-4,7H2,1H3/t8-/m0/s1.
What are the key properties of 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine?
5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine has a molecular weight of 256.15 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S)-3-methylpiperidin-1-yl]pyrimidine is sourced from PubChem (CID 71977937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).