1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol

C9H12BrN3O2 — CID 131113920

IUPAC1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol
SMILESOCC1CN(c2ncncc2Br)CC1O
InChIInChI=1S/C9H12BrN3O2/c10-7-1-11-5-12-9(7)13-2-6(4-14)8(15)3-13/h1,5-6,8,14-15H,2-4H2
InChIKeyATSKLEZWMVRSGU-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.03
Rot. Bonds2

About 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol

1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 131113920) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID131113920
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol
SMILESOCC1CN(c2ncncc2Br)CC1O
InChIInChI=1S/C9H12BrN3O2/c10-7-1-11-5-12-9(7)13-2-6(4-14)8(15)3-13/h1,5-6,8,14-15H,2-4H2
InChIKeyATSKLEZWMVRSGU-UHFFFAOYSA-N
XLogP0.03
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol (CID 131113920) is 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol is OCC1CN(c2ncncc2Br)CC1O.
What is the InChIKey of 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is ATSKLEZWMVRSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-7-1-11-5-12-9(7)13-2-6(4-14)8(15)3-13/h1,5-6,8,14-15H,2-4H2.
What are the key properties of 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol?
1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 274.12 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 131113920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).