(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C15H11ClN6O3 — CID 118106508

IUPAC(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2nc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21
InChIInChI=1S/C15H11ClN6O3/c16-8-1-2-11(21-7-17-19-20-21)9(5-8)10-6-14(23)22-12(15(24)25)3-4-13(22)18-10/h1-2,5-7,12H,3-4H2,(H,24,25)/t12-/m0/s1
InChIKeyHSXDXDHQSCPTMI-LBPRGKRZSA-N
MW358.75 g/mol
LogP1.11
Rot. Bonds3

About (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 118106508) has the molecular formula C15H11ClN6O3 and a molecular weight of 358.75 g/mol. Its IUPAC name is (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID118106508
Molecular FormulaC15H11ClN6O3
Molecular Weight358.75 g/mol
Exact Mass358.06
IUPAC Name(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2nc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21
InChIInChI=1S/C15H11ClN6O3/c16-8-1-2-11(21-7-17-19-20-21)9(5-8)10-6-14(23)22-12(15(24)25)3-4-13(22)18-10/h1-2,5-7,12H,3-4H2,(H,24,25)/t12-/m0/s1
InChIKeyHSXDXDHQSCPTMI-LBPRGKRZSA-N
XLogP1.11
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 118106508) is (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is O=C(O)[C@@H]1CCc2nc(-c3cc(Cl)ccc3-n3cnnn3)cc(=O)n21.
What is the InChIKey of (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is HSXDXDHQSCPTMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11ClN6O3/c16-8-1-2-11(21-7-17-19-20-21)9(5-8)10-6-14(23)22-12(15(24)25)3-4-13(22)18-10/h1-2,5-7,12H,3-4H2,(H,24,25)/t12-/m0/s1.
What are the key properties of (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 358.75 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118106508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).