3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline

C19H14Cl2N4 — CID 90162883

IUPAC3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline
SMILESCc1ncnc2c1c(-c1ccc(Cl)cc1)c(Cl)n2-c1cccc(N)c1
InChIInChI=1S/C19H14Cl2N4/c1-11-16-17(12-5-7-13(20)8-6-12)18(21)25(19(16)24-10-23-11)15-4-2-3-14(22)9-15/h2-10H,22H2,1H3
InChIKeyZELAYDAVJJLBEB-UHFFFAOYSA-N
MW369.26 g/mol
LogP5.28
Rot. Bonds2

About 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline

3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline (PubChem CID 90162883) has the molecular formula C19H14Cl2N4 and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline.

Molecular Properties

Compound Name3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline
PubChem CID90162883
Molecular FormulaC19H14Cl2N4
Molecular Weight369.26 g/mol
Exact Mass368.06
IUPAC Name3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline
SMILESCc1ncnc2c1c(-c1ccc(Cl)cc1)c(Cl)n2-c1cccc(N)c1
InChIInChI=1S/C19H14Cl2N4/c1-11-16-17(12-5-7-13(20)8-6-12)18(21)25(19(16)24-10-23-11)15-4-2-3-14(22)9-15/h2-10H,22H2,1H3
InChIKeyZELAYDAVJJLBEB-UHFFFAOYSA-N
XLogP5.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.26
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline?
The IUPAC name of 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline (CID 90162883) is 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline.
What is the SMILES notation for 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline?
The canonical SMILES for 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline is Cc1ncnc2c1c(-c1ccc(Cl)cc1)c(Cl)n2-c1cccc(N)c1.
What is the InChIKey of 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline?
The InChIKey is ZELAYDAVJJLBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4/c1-11-16-17(12-5-7-13(20)8-6-12)18(21)25(19(16)24-10-23-11)15-4-2-3-14(22)9-15/h2-10H,22H2,1H3.
What are the key properties of 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline?
3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline has a molecular weight of 369.26 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-5-(4-chlorophenyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]aniline is sourced from PubChem (CID 90162883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).