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

C12H14BrN3O4 — CID 14846950

IUPAC(4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
SMILESC[C@]1(COC(=O)c2cc(Br)c[nH]2)C[C@H](C(=O)O)N=CN1
InChIInChI=1S/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12-/m1/s1
InChIKeyGIJXHAABQHRBTG-BXKDBHETSA-N
MW344.17 g/mol
LogP1.17
Rot. Bonds4

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

(4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid (PubChem CID 14846950) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is (4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
PubChem CID14846950
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name(4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
SMILESC[C@]1(COC(=O)c2cc(Br)c[nH]2)C[C@H](C(=O)O)N=CN1
InChIInChI=1S/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12-/m1/s1
InChIKeyGIJXHAABQHRBTG-BXKDBHETSA-N
XLogP1.17
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of (4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid (CID 14846950) is (4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for (4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for (4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid is C[C@]1(COC(=O)c2cc(Br)c[nH]2)C[C@H](C(=O)O)N=CN1.
What is the InChIKey of (4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
The InChIKey is GIJXHAABQHRBTG-BXKDBHETSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12-/m1/s1.
What are the key properties of (4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid?
(4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid has a molecular weight of 344.17 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 14846950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).