(4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate

C13H16BrN3O4 — CID 10937223

IUPAC(4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate
SMILESC[N+]1=CN[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/h3,5,7,10H,4,6H2,1-2H3,(H2,15,18,19,20)/t10-,13-/m0/s1
InChIKeyJLVBXJHKBZBAHE-GWCFXTLKSA-N
MW358.19 g/mol
LogP-0.52
Rot. Bonds4

About (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate

(4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate (PubChem CID 10937223) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate.

Molecular Properties

Compound Name(4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate
PubChem CID10937223
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name(4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate
SMILESC[N+]1=CN[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/h3,5,7,10H,4,6H2,1-2H3,(H2,15,18,19,20)/t10-,13-/m0/s1
InChIKeyJLVBXJHKBZBAHE-GWCFXTLKSA-N
XLogP-0.52
TPSA97.26 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 ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate?
The IUPAC name of (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate (CID 10937223) is (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate.
What is the SMILES notation for (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate?
The canonical SMILES for (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate is C[N+]1=CN[C@H](C(=O)[O-])C[C@@]1(C)COC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate?
The InChIKey is JLVBXJHKBZBAHE-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/h3,5,7,10H,4,6H2,1-2H3,(H2,15,18,19,20)/t10-,13-/m0/s1.
What are the key properties of (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate?
(4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate has a molecular weight of 358.19 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-3,4-dimethyl-5,6-dihydro-1H-pyrimidin-3-ium-6-carboxylate is sourced from PubChem (CID 10937223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).