5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C14H11Cl3N4 — CID 23335315

IUPAC5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(-c2cc(Cl)c(Cl)cc2Cl)c2ncnc(N)c12
InChIInChI=1S/C14H11Cl3N4/c1-6-7(2)21(14-12(6)13(18)19-5-20-14)11-4-9(16)8(15)3-10(11)17/h3-5H,1-2H3,(H2,18,19,20)
InChIKeyMMSMWSXPLBEHDG-UHFFFAOYSA-N
MW341.63 g/mol
LogP4.58
Rot. Bonds1

About 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine

5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 23335315) has the molecular formula C14H11Cl3N4 and a molecular weight of 341.63 g/mol. Its IUPAC name is 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID23335315
Molecular FormulaC14H11Cl3N4
Molecular Weight341.63 g/mol
Exact Mass340.00
IUPAC Name5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(-c2cc(Cl)c(Cl)cc2Cl)c2ncnc(N)c12
InChIInChI=1S/C14H11Cl3N4/c1-6-7(2)21(14-12(6)13(18)19-5-20-14)11-4-9(16)8(15)3-10(11)17/h3-5H,1-2H3,(H2,18,19,20)
InChIKeyMMSMWSXPLBEHDG-UHFFFAOYSA-N
XLogP4.58
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 23335315) is 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n(-c2cc(Cl)c(Cl)cc2Cl)c2ncnc(N)c12.
What is the InChIKey of 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MMSMWSXPLBEHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4/c1-6-7(2)21(14-12(6)13(18)19-5-20-14)11-4-9(16)8(15)3-10(11)17/h3-5H,1-2H3,(H2,18,19,20).
What are the key properties of 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 341.63 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-7-(2,4,5-trichlorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 23335315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).