(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C10H10BrN5O2 — CID 111561099

IUPAC(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1nc2ncc(Br)cn2n1)N1CC[C@@H](O)C1
InChIInChI=1S/C10H10BrN5O2/c11-6-3-12-10-13-8(14-16(10)4-6)9(18)15-2-1-7(17)5-15/h3-4,7,17H,1-2,5H2/t7-/m1/s1
InChIKeyLMDLSTOPQFIVCX-SSDOTTSWSA-N
MW312.13 g/mol
LogP0.09
Rot. Bonds1

About (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 111561099) has the molecular formula C10H10BrN5O2 and a molecular weight of 312.13 g/mol. Its IUPAC name is (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID111561099
Molecular FormulaC10H10BrN5O2
Molecular Weight312.13 g/mol
Exact Mass311.00
IUPAC Name(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1nc2ncc(Br)cn2n1)N1CC[C@@H](O)C1
InChIInChI=1S/C10H10BrN5O2/c11-6-3-12-10-13-8(14-16(10)4-6)9(18)15-2-1-7(17)5-15/h3-4,7,17H,1-2,5H2/t7-/m1/s1
InChIKeyLMDLSTOPQFIVCX-SSDOTTSWSA-N
XLogP0.09
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 66261903
6-bromo-N-[(2-hydroxycyclopentyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 111471419
(6-bromo-3-pyridinyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79041393
6-bromo-N-piperidin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;hydrochloride
CID 119387968
N-(8-azabicyclo[3.2.1]octan-3-yl)-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 119457224
(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 136567724
N-[2-(aminomethyl)cyclopentyl]-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 119602769
[(3R)-3-hydroxypyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
CID 66261197
(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
(3-hydroxypyrrolidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922153
(2,5-dibromothiophen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103745564
[(3S)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 167941064

Frequently Asked Questions

What is the IUPAC name of (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 111561099) is (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1nc2ncc(Br)cn2n1)N1CC[C@@H](O)C1.
What is the InChIKey of (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is LMDLSTOPQFIVCX-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H10BrN5O2/c11-6-3-12-10-13-8(14-16(10)4-6)9(18)15-2-1-7(17)5-15/h3-4,7,17H,1-2,5H2/t7-/m1/s1.
What are the key properties of (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 312.13 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 111561099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).