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

C22H16ClN7O4 — CID 118319739

IUPAC4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCc3nc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)cc1
InChIInChI=1S/C22H16ClN7O4/c23-13-3-6-17(29-11-24-27-28-29)15(9-13)16-10-20(31)30-18(7-8-19(30)26-16)21(32)25-14-4-1-12(2-5-14)22(33)34/h1-6,9-11,18H,7-8H2,(H,25,32)(H,33,34)
InChIKeyFVOVMVAMFMQDRZ-UHFFFAOYSA-N
MW477.87 g/mol
LogP2.36
Rot. Bonds5

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

4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid (PubChem CID 118319739) has the molecular formula C22H16ClN7O4 and a molecular weight of 477.87 g/mol. Its IUPAC name is 4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid
PubChem CID118319739
Molecular FormulaC22H16ClN7O4
Molecular Weight477.87 g/mol
Exact Mass477.10
IUPAC Name4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCc3nc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)cc1
InChIInChI=1S/C22H16ClN7O4/c23-13-3-6-17(29-11-24-27-28-29)15(9-13)16-10-20(31)30-18(7-8-19(30)26-16)21(32)25-14-4-1-12(2-5-14)22(33)34/h1-6,9-11,18H,7-8H2,(H,25,32)(H,33,34)
InChIKeyFVOVMVAMFMQDRZ-UHFFFAOYSA-N
XLogP2.36
TPSA144.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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
4-[[2-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid
CID 118319776
methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate
CID 121404856
5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118687006
5-[[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-hydroxymethyl]amino]-1H-indole-2-carboxylic acid
CID 126538310
4-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]pyridine-2-carboxylic acid
CID 159459126
4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-3H-pyrrol-4-yl]thiophene-2-carboxylic acid;hydrochloride
CID 160778265
methyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1H-indole-2-carboxylate
CID 118686939
3-(2-chloroacetyl)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
CID 118106297
ethyl 5-[[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118687012
[4-[5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]-methylcarbamic acid
CID 118106160
4-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]acetyl]amino]benzoic acid
CID 135205876

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid (CID 118319739) is 4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CCc3nc(-c4cc(Cl)ccc4-n4cnnn4)cc(=O)n32)cc1.
What is the InChIKey of 4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid?
The InChIKey is FVOVMVAMFMQDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7O4/c23-13-3-6-17(29-11-24-27-28-29)15(9-13)16-10-20(31)30-18(7-8-19(30)26-16)21(32)25-14-4-1-12(2-5-14)22(33)34/h1-6,9-11,18H,7-8H2,(H,25,32)(H,33,34).
What are the key properties of 4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid?
4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid has a molecular weight of 477.87 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118319739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).