4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride

C22H13Cl3I2N6O3 — CID 157235877

IUPAC4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride
SMILESO=C(Cl)c1ccc(Nc2ncc(I)c(Cl)n2)cc1.O=C(O)c1ccc(Nc2ncc(I)c(Cl)n2)cc1
InChIInChI=1S/C11H6Cl2IN3O.C11H7ClIN3O2/c12-9-8(14)5-15-11(17-9)16-7-3-1-6(2-4-7)10(13)18;12-9-8(13)5-14-11(16-9)15-7-3-1-6(2-4-7)10(17)18/h1-5H,(H,15,16,17);1-5H,(H,17,18)(H,14,15,16)
InChIKeyAUPYWRDKTUOVEB-UHFFFAOYSA-N
MW769.55 g/mol
LogP7.03
Rot. Bonds6

About 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride

4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride (PubChem CID 157235877) has the molecular formula C22H13Cl3I2N6O3 and a molecular weight of 769.55 g/mol. Its IUPAC name is 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride.

Molecular Properties

Compound Name4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride
PubChem CID157235877
Molecular FormulaC22H13Cl3I2N6O3
Molecular Weight769.55 g/mol
Exact Mass767.82
IUPAC Name4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride
SMILESO=C(Cl)c1ccc(Nc2ncc(I)c(Cl)n2)cc1.O=C(O)c1ccc(Nc2ncc(I)c(Cl)n2)cc1
InChIInChI=1S/C11H6Cl2IN3O.C11H7ClIN3O2/c12-9-8(14)5-15-11(17-9)16-7-3-1-6(2-4-7)10(13)18;12-9-8(13)5-14-11(16-9)15-7-3-1-6(2-4-7)10(17)18/h1-5H,(H,15,16,17);1-5H,(H,17,18)(H,14,15,16)
InChIKeyAUPYWRDKTUOVEB-UHFFFAOYSA-N
XLogP7.03
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.55
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
4-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)amino]benzoic acid
CID 82316540
4-(1,3,5-triazin-2-ylamino)benzoic acid
CID 54070547
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
tert-butyl 4-[(4-chloro-5-methylpyrimidin-2-yl)amino]benzoate
CID 89293646
4-[(8-methylquinazolin-2-yl)amino]benzoic acid
CID 150737082
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid
CID 151311084
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488
4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 58169209

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride?
The IUPAC name of 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride (CID 157235877) is 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride.
What is the SMILES notation for 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride?
The canonical SMILES for 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride is O=C(Cl)c1ccc(Nc2ncc(I)c(Cl)n2)cc1.O=C(O)c1ccc(Nc2ncc(I)c(Cl)n2)cc1.
What is the InChIKey of 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride?
The InChIKey is AUPYWRDKTUOVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2IN3O.C11H7ClIN3O2/c12-9-8(14)5-15-11(17-9)16-7-3-1-6(2-4-7)10(13)18;12-9-8(13)5-14-11(16-9)15-7-3-1-6(2-4-7)10(17)18/h1-5H,(H,15,16,17);1-5H,(H,17,18)(H,14,15,16).
What are the key properties of 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride?
4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride has a molecular weight of 769.55 g/mol, XLogP of 7.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoic acid;4-[(4-chloro-5-iodopyrimidin-2-yl)amino]benzoyl chloride is sourced from PubChem (CID 157235877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).