(4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid

C13H16BrN3O4 — CID 101136769

IUPAC(4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid
SMILESCN1C=N[C@H](C(=O)O)C[C@@]1(C)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H16BrN3O4/c1-13(4-10(11(18)19)16-7-17(13)2)6-21-12(20)9-3-8(14)5-15-9/h3,5,7,10,15H,4,6H2,1-2H3,(H,18,19)/t10-,13-/m0/s1
InChIKeyPDJBLWWXLHVRMM-GWCFXTLKSA-N
MW358.19 g/mol
LogP1.51
Rot. Bonds4

About (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid

(4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid (PubChem CID 101136769) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid
PubChem CID101136769
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name(4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid
SMILESCN1C=N[C@H](C(=O)O)C[C@@]1(C)COC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H16BrN3O4/c1-13(4-10(11(18)19)16-7-17(13)2)6-21-12(20)9-3-8(14)5-15-9/h3,5,7,10,15H,4,6H2,1-2H3,(H,18,19)/t10-,13-/m0/s1
InChIKeyPDJBLWWXLHVRMM-GWCFXTLKSA-N
XLogP1.51
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid?
The IUPAC name of (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid (CID 101136769) is (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid.
What is the SMILES notation for (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid?
The canonical SMILES for (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid is CN1C=N[C@H](C(=O)O)C[C@@]1(C)COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid?
The InChIKey is PDJBLWWXLHVRMM-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-13(4-10(11(18)19)16-7-17(13)2)6-21-12(20)9-3-8(14)5-15-9/h3,5,7,10,15H,4,6H2,1-2H3,(H,18,19)/t10-,13-/m0/s1.
What are the key properties of (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid?
(4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid has a molecular weight of 358.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid is sourced from PubChem (CID 101136769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).