5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione

C11H15N3O4 — CID 67182045

IUPAC5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC(CO)CO)cc1N1C=C1
InChIInChI=1S/C11H15N3O4/c15-6-8(7-16)1-2-14-5-9(13-3-4-13)10(17)12-11(14)18/h3-5,8,15-16H,1-2,6-7H2,(H,12,17,18)
InChIKeyBEGOZLYVMUSGTO-UHFFFAOYSA-N
MW253.26 g/mol
LogP-1.18
Rot. Bonds6

About 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione

5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione (PubChem CID 67182045) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione
PubChem CID67182045
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCC(CO)CO)cc1N1C=C1
InChIInChI=1S/C11H15N3O4/c15-6-8(7-16)1-2-14-5-9(13-3-4-13)10(17)12-11(14)18/h3-5,8,15-16H,1-2,6-7H2,(H,12,17,18)
InChIKeyBEGOZLYVMUSGTO-UHFFFAOYSA-N
XLogP-1.18
TPSA98.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione?
The IUPAC name of 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione (CID 67182045) is 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCC(CO)CO)cc1N1C=C1.
What is the InChIKey of 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione?
The InChIKey is BEGOZLYVMUSGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c15-6-8(7-16)1-2-14-5-9(13-3-4-13)10(17)12-11(14)18/h3-5,8,15-16H,1-2,6-7H2,(H,12,17,18).
What are the key properties of 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione?
5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione has a molecular weight of 253.26 g/mol, XLogP of -1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azirin-1-yl)-1-[4-hydroxy-3-(hydroxymethyl)butyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67182045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).