5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C11H8Br2N2O5 — CID 1104435

IUPAC5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c([C@H](O)c2cc(Br)cc(Br)c2O)c(=O)[nH]1
InChIInChI=1S/C11H8Br2N2O5/c12-3-1-4(7(16)5(13)2-3)8(17)6-9(18)14-11(20)15-10(6)19/h1-2,8,16-17H,(H3,14,15,18,19,20)/t8-/m1/s1
InChIKeyKVIWZULYUNNRHR-MRVPVSSYSA-N
MW408.00 g/mol
LogP1.08
Rot. Bonds2

About 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 1104435) has the molecular formula C11H8Br2N2O5 and a molecular weight of 408.00 g/mol. Its IUPAC name is 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID1104435
Molecular FormulaC11H8Br2N2O5
Molecular Weight408.00 g/mol
Exact Mass405.88
IUPAC Name5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c([C@H](O)c2cc(Br)cc(Br)c2O)c(=O)[nH]1
InChIInChI=1S/C11H8Br2N2O5/c12-3-1-4(7(16)5(13)2-3)8(17)6-9(18)14-11(20)15-10(6)19/h1-2,8,16-17H,(H3,14,15,18,19,20)/t8-/m1/s1
InChIKeyKVIWZULYUNNRHR-MRVPVSSYSA-N
XLogP1.08
TPSA126.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.00
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 1104435) is 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c([C@H](O)c2cc(Br)cc(Br)c2O)c(=O)[nH]1.
What is the InChIKey of 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is KVIWZULYUNNRHR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H8Br2N2O5/c12-3-1-4(7(16)5(13)2-3)8(17)6-9(18)14-11(20)15-10(6)19/h1-2,8,16-17H,(H3,14,15,18,19,20)/t8-/m1/s1.
What are the key properties of 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 408.00 g/mol, XLogP of 1.08, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(3,5-dibromo-2-hydroxyphenyl)-hydroxymethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 1104435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).