(4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid

C12H14BrN3O5 — CID 5323782

IUPAC(4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
SMILESC[C@@]1(COC(=O)c2cc(Br)c[nH]2)NC=N[C@H](C(=O)O)[C@@H]1O
InChIInChI=1S/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12-/m0/s1
InChIKeyRMRGGLUETWXFCH-AUTRQRHGSA-N
MW360.16 g/mol
LogP0.14
Rot. Bonds4

About (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid

(4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid (PubChem CID 5323782) has the molecular formula C12H14BrN3O5 and a molecular weight of 360.16 g/mol. Its IUPAC name is (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
PubChem CID5323782
Molecular FormulaC12H14BrN3O5
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name(4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
SMILESC[C@@]1(COC(=O)c2cc(Br)c[nH]2)NC=N[C@H](C(=O)O)[C@@H]1O
InChIInChI=1S/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12-/m0/s1
InChIKeyRMRGGLUETWXFCH-AUTRQRHGSA-N
XLogP0.14
TPSA124.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid (CID 5323782) is (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid is C[C@@]1(COC(=O)c2cc(Br)c[nH]2)NC=N[C@H](C(=O)O)[C@@H]1O.
What is the InChIKey of (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
The InChIKey is RMRGGLUETWXFCH-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12-/m0/s1.
What are the key properties of (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
(4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid has a molecular weight of 360.16 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 5323782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).