5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid

C15H13Cl2N5O5S — CID 52939598

IUPAC5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid
SMILESNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl.O=S(=O)(O)O
InChIInChI=1S/C15H11Cl2N5O.H2O4S/c16-7-1-2-8(10(17)5-7)13-9(14(18)23)6-12(21-13)11-3-4-20-15(19)22-11;1-5(2,3)4/h1-6,21H,(H2,18,23)(H2,19,20,22);(H2,1,2,3,4)
InChIKeyCPUCDYIQPUYHBE-UHFFFAOYSA-N
MW446.27 g/mol
LogP2.47
Rot. Bonds3

About 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid

5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid (PubChem CID 52939598) has the molecular formula C15H13Cl2N5O5S and a molecular weight of 446.27 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid
PubChem CID52939598
Molecular FormulaC15H13Cl2N5O5S
Molecular Weight446.27 g/mol
Exact Mass445.00
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid
SMILESNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl.O=S(=O)(O)O
InChIInChI=1S/C15H11Cl2N5O.H2O4S/c16-7-1-2-8(10(17)5-7)13-9(14(18)23)6-12(21-13)11-3-4-20-15(19)22-11;1-5(2,3)4/h1-6,21H,(H2,18,23)(H2,19,20,22);(H2,1,2,3,4)
InChIKeyCPUCDYIQPUYHBE-UHFFFAOYSA-N
XLogP2.47
TPSA185.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.27
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide
CID 175261561
2-[5-(2-aminopyrimidin-4-yl)-2-(2-chloro-4-fluorophenyl)-1H-pyrrol-3-yl]benzamide;hydrochloride
CID 175272229
4-(2,4-dichlorophenyl)pyrimidin-2-amine
CID 4773592
5-(2-aminopyrimidin-4-yl)-2-(3-methoxy-2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 24809837
5-(2-aminopyrimidin-4-yl)-2-(5-bromo-2-fluorophenyl)-1H-pyrrole-3-carboxylic acid
CID 70979559
5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid
CID 141428963
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(2-fluoroethyl)-1H-pyrrole-3-carboxamide
CID 66571200
ethyl 5-(2-aminopyrimidin-4-yl)-2-(2-methylphenyl)-1H-pyrrole-3-carboxylate
CID 68947362
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-ethylphenyl)-4-iodo-1H-pyrrole-3-carboxamide
CID 90271347
2-(2-aminopyrimidin-4-yl)-4-chlorophenol
CID 135905112
4-(4-amino-2-chlorophenyl)pyrimidin-2-amine
CID 118540127
5-[2-amino-5-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 71498571

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid (CID 52939598) is 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid is NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl.O=S(=O)(O)O.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid?
The InChIKey is CPUCDYIQPUYHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N5O.H2O4S/c16-7-1-2-8(10(17)5-7)13-9(14(18)23)6-12(21-13)11-3-4-20-15(19)22-11;1-5(2,3)4/h1-6,21H,(H2,18,23)(H2,19,20,22);(H2,1,2,3,4).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid?
5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid has a molecular weight of 446.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid is sourced from PubChem (CID 52939598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).